ID: ALA1831262

Max Phase: Preclinical

Molecular Formula: C19H19N5O2S

Molecular Weight: 381.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCO/C=N\c1scc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C#N

Standard InChI:  InChI=1S/C19H19N5O2S/c1-4-26-12-21-18-15(10-20)16(11-27-18)22-17-13(2)23(3)24(19(17)25)14-8-6-5-7-9-14/h5-9,11-12,22H,4H2,1-3H3/b21-12-

Standard InChI Key:  UJLJMEUDOFOZSJ-MTJSOVHGSA-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: 381.46

Molecular Weight (Monoisotopic): 381.1259

AlogP: 3.86

#Rotatable Bonds: 6

Polar Surface Area: 84.34

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.23

CX Basic pKa:

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -1.53

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