(1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbohydrazide

ID: ALA5276143

Chembl Id: CHEMBL5276143

Max Phase: Preclinical

Molecular Formula: C13H16N4O

Molecular Weight: 244.30

Names and Identifiers

Canonical SMILES:  C[C@@H]1N[C@@H](C(=O)NN)Cc2c1[nH]c1ccccc21

Standard InChI:  InChI=1S/C13H16N4O/c1-7-12-9(6-11(15-7)13(18)17-14)8-4-2-3-5-10(8)16-12/h2-5,7,11,15-16H,6,14H2,1H3,(H,17,18)/t7-,11+/m0/s1

Standard InChI Key:  JBWBBKSDBPQCII-WRWORJQWSA-N

Alternative Forms

1. Parent:

   

   ALA5276143

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 244.30

Molecular Weight (Monoisotopic): 244.1324

AlogP: 0.73

#Rotatable Bonds: 1

Polar Surface Area: 82.94

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.85

CX Basic pKa: 7.28

CX LogP: 0.59

CX LogD: 0.35

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.34

Np Likeness Score: 0.26

References

1. Wang J, Gong F, Liang T, Xie Z, Yang Y, Cao C, Gao J, Lu T, Chen X..  (2021)  A review of synthetic bioactive tetrahydro-β-carbolines: A medicinal chemistry perspective.,  225  [PMID:34479038] [10.1016/j.ejmech.2021.113815]

Source

Source(1):

• Scientific Literature