SID24803277

ID: ALA1467719

Chembl Id: CHEMBL1467719

PubChem CID: 1318904

Max Phase: Preclinical

Molecular Formula: C17H13ClN4O4S

Molecular Weight: 404.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2cccc(Cl)c2)n1

Standard InChI:  InChI=1S/C17H13ClN4O4S/c18-11-3-1-2-9(6-11)14-10(8-22(21-14)5-4-13(23)24)7-12-15(25)19-17(27)20-16(12)26/h1-3,6-8H,4-5H2,(H,23,24)(H2,19,20,25,26,27)

Standard InChI Key:  HRAKUZPJAJKDEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1467719

   3-{3-(3-chlorophenyl)-4-[(4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-1H-pyrazol-1-yl}propanoic acid

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: 404.84

Molecular Weight (Monoisotopic): 404.0346

AlogP: 1.59

#Rotatable Bonds: 5

Polar Surface Area: 113.32

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.94

CX Basic pKa: 2.15

CX LogP: 2.35

CX LogD: -1.02

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -1.67

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays