ID: ALA5268292

Max Phase: Preclinical

Molecular Formula: C10H12N6O2S

Molecular Weight: 280.31

Representations

Canonical SMILES:  Nn1c(SCCC(=O)NO)nnc1-c1cccnc1

Standard InChI:  InChI=1S/C10H12N6O2S/c11-16-9(7-2-1-4-12-6-7)13-14-10(16)19-5-3-8(17)15-18/h1-2,4,6,18H,3,5,11H2,(H,15,17)

Standard InChI Key:  ZBXIAQASDUAMFH-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: 280.31

Molecular Weight (Monoisotopic): 280.0742

AlogP: 0.04

#Rotatable Bonds: 5

Polar Surface Area: 118.95

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.90

CX Basic pKa: 3.89

CX LogP: -1.15

CX LogD: -1.16

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.31

Np Likeness Score: -2.51

References

1. Liu W, Liang Y, Si X..  (2020)  Hydroxamic acid hybrids as the potential anticancer agents: An Overview.,  205  [PMID:32791404] [10.1016/j.ejmech.2020.112679]

Source

Source(1):

• Scientific Literature