SID17513287

ID: ALA1577983

Chembl Id: CHEMBL1577983

PubChem CID: 1883073

Max Phase: Preclinical

Molecular Formula: C19H16N4O5S

Molecular Weight: 412.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccc(O)cc1O

Standard InChI:  InChI=1S/C19H16N4O5S/c1-10-15(16(23-28-10)11-5-3-2-4-6-11)18(27)20-19(29)22-21-17(26)13-8-7-12(24)9-14(13)25/h2-9,24-25H,1H3,(H,21,26)(H2,20,22,27,29)

Standard InChI Key:  BHSDAEPNILGNLG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1577983

   N-[[(2,4-dihydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

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

Calculated Properties

Molecular Weight: 412.43

Molecular Weight (Monoisotopic): 412.0841

AlogP: 2.01

#Rotatable Bonds: 3

Polar Surface Area: 136.72

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.93

CX Basic pKa: ┄

CX LogP: 3.27

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.33

Np Likeness Score: -1.41

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays