3-((3-chlorophenyl)diazenyl)-7-(4-(phenylsulfonyl)phenyl)pyrazolo[1,5-a]pyrimidin-2-amine

ID: ALA5287407

Chembl Id: CHEMBL5287407

Max Phase: Preclinical

Molecular Formula: C24H17ClN6O2S

Molecular Weight: 488.96

Names and Identifiers

Canonical SMILES:  Nc1nn2c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)ccnc2c1/N=N/c1cccc(Cl)c1

Standard InChI:  InChI=1S/C24H17ClN6O2S/c25-17-5-4-6-18(15-17)28-29-22-23(26)30-31-21(13-14-27-24(22)31)16-9-11-20(12-10-16)34(32,33)19-7-2-1-3-8-19/h1-15H,(H2,26,30)/b29-28+

Standard InChI Key:  UKDLOJZJENJZJY-ZQHSETAFSA-N

Alternative Forms

1. Parent:

   

   ALA5287407

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 488.96

Molecular Weight (Monoisotopic): 488.0822

AlogP: 5.88

#Rotatable Bonds: 5

Polar Surface Area: 115.07

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.73

CX LogP: 5.95

CX LogD: 5.95

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.41

References

1. Hammouda MM, Gaffer HE, Elattar KM..  (2022)  Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold.,  13  (10.0): [PMID:36325400] [10.1039/d2md00192f]

Source

Source(1):

• Scientific Literature