ID: ALA458168

Max Phase: Preclinical

Molecular Formula: C16H14N4OS

Molecular Weight: 310.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CS[C@H](c2ccncc2)N1Cc1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C16H14N4OS/c21-15-10-22-16(11-5-7-17-8-6-11)20(15)9-14-18-12-3-1-2-4-13(12)19-14/h1-8,16H,9-10H2,(H,18,19)/t16-/m1/s1

Standard InChI Key:  MXMMJKKPFOHLIE-MRXNPFEDSA-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: 310.38

Molecular Weight (Monoisotopic): 310.0888

AlogP: 2.73

#Rotatable Bonds: 3

Polar Surface Area: 61.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.47

CX Basic pKa: 5.32

CX LogP: 1.39

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -1.50

References

1. Jyrkkärinne J, Windshügel B, Rönkkö T, Tervo AJ, Küblbeck J, Lahtela-Kakkonen M, Sippl W, Poso A, Honkakoski P..  (2008)  Insights into ligand-elicited activation of human constitutive androstane receptor based on novel agonists and three-dimensional quantitative structure-activity relationship.,  51  (22): [PMID:18983136] [10.1021/jm800731b]

Source

Source(1):

• Scientific Literature