ID: ALA4085705

Max Phase: Preclinical

Molecular Formula: C23H27BN2O2S

Molecular Weight: 406.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)OB(c2ccc3sc4c(c3c2)CCN(Cc2cccnc2)C4)OC1(C)C

Standard InChI:  InChI=1S/C23H27BN2O2S/c1-22(2)23(3,4)28-24(27-22)17-7-8-20-19(12-17)18-9-11-26(15-21(18)29-20)14-16-6-5-10-25-13-16/h5-8,10,12-13H,9,11,14-15H2,1-4H3

Standard InChI Key:  XJVCPDCHMUCBDC-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: 406.36

Molecular Weight (Monoisotopic): 406.1886

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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