ID: ALA4064141

Max Phase: Preclinical

Molecular Formula: C17H16N2OS

Molecular Weight: 296.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3

Standard InChI:  InChI=1S/C17H16N2OS/c20-13-3-4-16-15(8-13)14-5-7-19(11-17(14)21-16)10-12-2-1-6-18-9-12/h1-4,6,8-9,20H,5,7,10-11H2

Standard InChI Key:  ANUZIFIVTLHYHV-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: 296.39

Molecular Weight (Monoisotopic): 296.0983

AlogP: 3.56

#Rotatable Bonds: 2

Polar Surface Area: 36.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.58

CX Basic pKa: 6.33

CX LogP: 3.17

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -1.26

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