ID: ALA1831267

Max Phase: Preclinical

Molecular Formula: C16H15N5O3S2

Molecular Weight: 389.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(Nc2csc3c2C(=O)N[S+]([O-])N3)c(=O)n(-c2ccccc2)n1C

Standard InChI:  InChI=1S/C16H15N5O3S2/c1-9-13(16(23)21(20(9)2)10-6-4-3-5-7-10)17-11-8-25-15-12(11)14(22)18-26(24)19-15/h3-8,17,19H,1-2H3,(H,18,22)

Standard InChI Key:  DHYMOIKIORTLAI-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: 389.46

Molecular Weight (Monoisotopic): 389.0616

AlogP: 2.02

#Rotatable Bonds: 3

Polar Surface Area: 103.15

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.19

CX Basic pKa:

CX LogP: 1.21

CX LogD: 0.18

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: -1.19

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