ID: ALA3115636

Max Phase: Preclinical

Molecular Formula: C19H18N2O

Molecular Weight: 290.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccccc1)N1CCc2c([nH]c3ccccc23)C1

Standard InChI:  InChI=1S/C19H18N2O/c22-19(12-14-6-2-1-3-7-14)21-11-10-16-15-8-4-5-9-17(15)20-18(16)13-21/h1-9,20H,10-13H2

Standard InChI Key:  XSMGRNXXGNCJBN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 290.37

Molecular Weight (Monoisotopic): 290.1419

AlogP: 3.30

#Rotatable Bonds: 2

Polar Surface Area: 36.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -0.80

References

1. Zheng C, Fang Y, Tong W, Li G, Wu H, Zhou W, Lin Q, Yang F, Yang Z, Wang P, Peng Y, Pang X, Yi Z, Luo J, Liu M, Chen Y..  (2014)  Synthesis and biological evaluation of novel tetrahydro-β-carboline derivatives as antitumor growth and metastasis agents through inhibiting the transforming growth factor-β signaling pathway.,  57  (3): [PMID:24417479] [10.1021/jm401117t]

Source

Source(1):

• Scientific Literature