ID: ALA4101612

Max Phase: Preclinical

Molecular Formula: C17H15FN2S

Molecular Weight: 298.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3

Standard InChI:  InChI=1S/C17H15FN2S/c18-13-3-4-16-15(8-13)14-5-7-20(11-17(14)21-16)10-12-2-1-6-19-9-12/h1-4,6,8-9H,5,7,10-11H2

Standard InChI Key:  YHBNFIZNBIVUBY-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: 298.39

Molecular Weight (Monoisotopic): 298.0940

AlogP: 3.99

#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: 6.23

CX LogP: 3.61

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.71

Np Likeness Score: -2.06

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