ID: ALA1831264

Max Phase: Preclinical

Molecular Formula: C18H16ClN5O2S

Molecular Weight: 401.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(Nc2csc(NC(=O)CCl)c2C#N)c(=O)n(-c2ccccc2)n1C

Standard InChI:  InChI=1S/C18H16ClN5O2S/c1-11-16(18(26)24(23(11)2)12-6-4-3-5-7-12)21-14-10-27-17(13(14)9-20)22-15(25)8-19/h3-7,10,21H,8H2,1-2H3,(H,22,25)

Standard InChI Key:  QNMMQCSLIKEJCN-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: 401.88

Molecular Weight (Monoisotopic): 401.0713

AlogP: 3.34

#Rotatable Bonds: 5

Polar Surface Area: 91.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.08

CX Basic pKa:

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -1.99

References

1. Aly HM, Saleh NM, Elhady HA..  (2011)  Design and synthesis of some new thiophene, thienopyrimidine and thienothiadiazine derivatives of antipyrine as potential antimicrobial agents.,  46  (9): [PMID:21840088] [10.1016/j.ejmech.2011.07.035]

Source

Source(1):

• Scientific Literature