ID: ALA3115634

Max Phase: Preclinical

Molecular Formula: C16H14N2OS

Molecular Weight: 282.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1cccs1)N1CCc2c([nH]c3ccccc23)C1

Standard InChI:  InChI=1S/C16H14N2OS/c19-16(15-6-3-9-20-15)18-8-7-12-11-4-1-2-5-13(11)17-14(12)10-18/h1-6,9,17H,7-8,10H2

Standard InChI Key:  FCKRXNJLULJESR-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: 282.37

Molecular Weight (Monoisotopic): 282.0827

AlogP: 3.43

#Rotatable Bonds: 1

Polar Surface Area: 36.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -1.56

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