SID24792102

ID: ALA1607604

Chembl Id: CHEMBL1607604

Cas Number: 153332-13-9

PubChem CID: 2925408

Max Phase: Preclinical

Molecular Formula: C17H17N3OS

Molecular Weight: 311.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=NN(C(=N)S)C(c3ccccc3)C2)cc1

Standard InChI:  InChI=1S/C17H17N3OS/c1-21-14-9-7-12(8-10-14)15-11-16(20(19-15)17(18)22)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H2,18,22)

Standard InChI Key:  FVLMPRHVNJXADJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1607604

   3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide

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: 311.41

Molecular Weight (Monoisotopic): 311.1092

AlogP: 3.71

#Rotatable Bonds: 3

Polar Surface Area: 48.68

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.69

CX Basic pKa: 3.67

CX LogP: 3.74

CX LogD: 3.10

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.52

Np Likeness Score: -0.89

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays