ID: ALA5291432

Max Phase: Preclinical

Molecular Formula: C11H15N5O2S

Molecular Weight: 281.34

Representations

Canonical SMILES:  Cc1cc([N+](=O)[O-])c(C)cc1CSC(=N)NC(=N)N

Standard InChI:  InChI=1S/C11H15N5O2S/c1-6-4-9(16(17)18)7(2)3-8(6)5-19-11(14)15-10(12)13/h3-4H,5H2,1-2H3,(H5,12,13,14,15)

Standard InChI Key:  ZBMBHZVIUQCTLJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 281.34

Molecular Weight (Monoisotopic): 281.0946

AlogP: 1.86

#Rotatable Bonds: 3

Polar Surface Area: 128.89

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.04

CX LogP: 2.78

CX LogD: 0.15

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.29

Np Likeness Score: -1.22

References

1. He J, Qiao W, An Q, Yang T, Luo Y..  (2020)  Dihydrofolate reductase inhibitors for use as antimicrobial agents.,  195  [PMID:32298876] [10.1016/j.ejmech.2020.112268]

Source

Source(1):

• Scientific Literature