ID: ALA3251532

Max Phase: Preclinical

Molecular Formula: C14H11N3S

Molecular Weight: 253.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)c1ccc2sc(-c3ccncc3)cc2c1

Standard InChI:  InChI=1S/C14H11N3S/c15-14(16)10-1-2-12-11(7-10)8-13(18-12)9-3-5-17-6-4-9/h1-8H,(H3,15,16)

Standard InChI Key:  BUORQTQTNIPIGN-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: 253.33

Molecular Weight (Monoisotopic): 253.0674

AlogP: 3.25

#Rotatable Bonds: 2

Polar Surface Area: 62.76

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.23

CX LogP: 2.20

CX LogD: -0.20

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.54

Np Likeness Score: -1.09

References

1. Tidwell RR, Geratz JD, Dann O, Volz G, Zeh D, Loewe H..  (1978)  Diarylamidine derivatives with one or both of the aryl moieties consisting of an indole or indole-like ring. Inhibitors of arginine-specific esteroproteases.,  21  (7): [PMID:671460] [10.1021/jm00205a005]

Source

Source(1):

• Scientific Literature