ID: ALA4059780

Max Phase: Preclinical

Molecular Formula: C18H17FN2S

Molecular Weight: 312.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccncc1CN1CCc2c(sc3ccc(F)cc23)C1

Standard InChI:  InChI=1S/C18H17FN2S/c1-12-4-6-20-9-13(12)10-21-7-5-15-16-8-14(19)2-3-17(16)22-18(15)11-21/h2-4,6,8-9H,5,7,10-11H2,1H3

Standard InChI Key:  ATNGVPCHSCNOMP-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: 312.41

Molecular Weight (Monoisotopic): 312.1096

AlogP: 4.30

#Rotatable Bonds: 2

Polar Surface Area: 16.13

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.47

CX LogP: 4.13

CX LogD: 4.08

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: -1.84

References

1. Wang M, Fang Y, Gu S, Chen F, Zhu Z, Sun X, Zhu J..  (2017)  Discovery of novel 1,2,3,4-tetrahydrobenzo[4, 5]thieno[2, 3-c]pyridine derivatives as potent and selective CYP17 inhibitors.,  132  [PMID:28350999] [10.1016/j.ejmech.2017.03.037]

Source

Source(1):

• Scientific Literature