ID: ALA3309763

Max Phase: Preclinical

Molecular Formula: C12H10N2O5S2

Molecular Weight: 326.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S)NO

Standard InChI:  InChI=1S/C12H10N2O5S2/c15-7-2-1-6(3-8(7)16)4-9-11(18)14(12(20)21-9)5-10(17)13-19/h1-4,15-16,19H,5H2,(H,13,17)/b9-4-

Standard InChI Key:  OCWLWNNESIGNST-WTKPLQERSA-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: 326.36

Molecular Weight (Monoisotopic): 326.0031

AlogP: 0.80

#Rotatable Bonds: 3

Polar Surface Area: 110.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.60

CX Basic pKa:

CX LogP: 1.02

CX LogD: 1.00

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.21

Np Likeness Score: -1.11

References

1. Zinglé C, Tritsch D, Grosdemange-Billiard C, Rohmer M..  (2014)  Catechol-rhodanine derivatives: Specific and promiscuous inhibitors of Escherichia coli deoxyxylulose phosphate reductoisomerase (DXR).,  22  (14): [PMID:24890653] [10.1016/j.bmc.2014.05.004]

Source

Source(1):

• Scientific Literature