ID: ALA2272134

Max Phase: Preclinical

Molecular Formula: C17H13N3O5S

Molecular Weight: 371.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Oc1ccc(CC2NC(=S)NC2=O)cc1)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C17H13N3O5S/c21-15-14(18-17(26)19-15)9-10-1-7-13(8-2-10)25-16(22)11-3-5-12(6-4-11)20(23)24/h1-8,14H,9H2,(H2,18,19,21,26)

Standard InChI Key:  MOVNAXLBEMWACZ-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: 371.37

Molecular Weight (Monoisotopic): 371.0576

AlogP: 1.73

#Rotatable Bonds: 5

Polar Surface Area: 110.57

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.64

CX Basic pKa:

CX LogP: 3.27

CX LogD: 3.26

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.27

Np Likeness Score: -0.61

References

1. Han J, Wang J, Dong H, Lei J, Wang M, Fang J..  (2011)  Synthesis and herbicidal activity of 5-(4-hydroxybenzyl)-2-thioxoimidazolidin-4-one esters.,  16  (4): [PMID:21455096] [10.3390/molecules16042833]

Source

Source(1):

• Scientific Literature