IMPPAT | IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics

(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid

Summary

SMILES: OC(=O)C1NC(C2CCNC2=S)c2c(C1)c1ccccc1[nH]2
InChI: InChI=1S/C16H17N3O2S/c20-16(21)12-7-10-8-3-1-2-4-11(8)18-14(10)13(19-12)9-5-6-17-15(9)22/h1-4,9,12-13,18-19H,5-7H2,(H,17,22)(H,20,21)
InChIKey: YHAYSIGUKKXZJH-UHFFFAOYSA-N
DeepSMILES: OC=O)CNCCCCNC5=S))))))ccC6)cccccc6[nH]9
Scaffold Graph/Node/Bond level: S=C1NCCC1C1NCCc2c1[nH]c1ccccc21
Scaffold Graph/Node level: SC1NCCC1C1NCCC2C3CCCCC3NC21
Scaffold Graph level: CC1CCCC1C1CCCC2C3CCCCC3CC12
Functional groups: CC(=O)O; CNC; CNC(C)=S; c[nH]c

Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivatives
ClassyFire Class: Harmala alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Carboline alkaloids

Synonymous chemical names:
1-(2'-pyrrolidinethion-3'-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid

External chemical identifiers:
CID:3004297

Chemical structure download

2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT

Physicochemical properties

Property name	Tool	Property value
Molecular weight (g/mol)	RDKit	0
Log P	RDKit	0
Topological polar surface area (Å²)	RDKit
Number of hydrogen bond acceptors	RDKit
Number of hydrogen bond donors	RDKit
Number of carbon atoms	RDKit
Number of heavy atoms	RDKit
Number of heteroatoms	RDKit
Number of nitrogen atoms	RDKit
Number of sulfur atoms	RDKit
Number of chiral carbon atoms	RDKit
Stereochemical complexity	RDKit	0
Number of sp hybridized carbon atoms	RDKit
Number of sp² hybridized carbon atoms	RDKit
Number of sp³ hybridized carbon atoms	RDKit
Shape complexity	RDKit
Number of rotatable bonds	RDKit
Number of aliphatic carbocycles	RDKit
Number of aliphatic heterocycles	RDKit
Number of aliphatic rings	RDKit
Number of aromatic carbocycles	RDKit
Number of aromatic heterocycles	RDKit
Number of aromatic rings	RDKit
Total number of rings	RDKit
Number of saturated carbocycles	RDKit
Number of saturated heterocycles	RDKit
Number of saturated rings	RDKit
Number of Smallest Set of Smallest Rings (SSSR)	RDKit

Drug-likeness properties

Property name	Tool	Property value
Number of Lipinski’s rule of 5 violations	RDKit	0
Lipinski’s rule of 5 filter	RDKit	Passed
Number of Ghose filter violations	RDKit	0
Ghose filter	RDKit	Passed
Veber filter	RDKit	Good
Pfizer 3/75 filter	RDKit	Good
GSK 4/400 filter	RDKit	Good
Weighted quantitative estimate of drug-likeness (QEDw) score	RDKit	0.6352

Chemical descriptors

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Tool	Type	Descriptor	Description	Descriptor class	Result
PaDEL	2D	nAcid	Number of acidic groups. The list of acidic groups is defined by these SMARTS "$([O;H1]-[C,S,P]=O)"	Acidic Group Count descriptor	1
PaDEL	2D	ALogP	Ghose-Crippen LogKow	ALOGP descriptor	-1.38
PaDEL	2D	ALogp2	Square of ALogP	ALOGP descriptor	1.91
PaDEL	2D	AMR	Molar refractivity	ALOGP descriptor	52.08
PaDEL	2D	apol	Sum of the atomic polarizabilities (including implicit hydrogens)	APol descriptor	47.3
PaDEL	2D	naAromAtom	Number of aromatic atoms	Aromatic Atoms Count descriptor	9
PaDEL	2D	nAromBond	Number of aromatic bonds	Aromatic Bonds Count descriptor	10
PaDEL	2D	nAtom	Number of atoms	Atom Count descriptor	39
PaDEL	2D	nHeavyAtom	Number of heavy atoms (i.e. not hydrogen)	Atom Count descriptor	22
PaDEL	2D	nH	Number of hydrogen atoms	Atom Count descriptor	17

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a curated database

IMPPAT Phytochemical information:
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid

Summary

Chemical classification

Chemical structure download

Physicochemical properties

Drug-likeness properties

Chemical descriptors

IMPPAT Phytochemical information: (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid

Summary

Chemical classification

Chemical structure download

Physicochemical properties

Drug-likeness properties

Chemical descriptors

IMPPAT Phytochemical information:
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid