4-(3-(4-(1H-1,2,4-triazol-1-yl)phenyl)-5-(4-(dimethylamino)phenyl)-4,5-dihydro-1H-pyrazol-1-ylsulfonyl)benzonitrile

ID: ALA4846639

PubChem CID: 164608816

Max Phase: Preclinical

Molecular Formula: C26H23N7O2S

Molecular Weight: 497.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C2CC(c3ccc(-n4cncn4)cc3)=NN2S(=O)(=O)c2ccc(C#N)cc2)cc1

Standard InChI:  InChI=1S/C26H23N7O2S/c1-31(2)22-9-7-21(8-10-22)26-15-25(20-5-11-23(12-6-20)32-18-28-17-29-32)30-33(26)36(34,35)24-13-3-19(16-27)4-14-24/h3-14,17-18,26H,15H2,1-2H3

Standard InChI Key:  JZFQOQDIZFOALB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4846639

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 497.58

Molecular Weight (Monoisotopic): 497.1634

AlogP: 3.74

#Rotatable Bonds: 6

Polar Surface Area: 107.48

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.82

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -2.03

References

1. Chen CH, Jiang Y, Wu R, Tang Y, Wan C, Gao H, Mao Z..  (2021)  Discovery of heterocyclic substituted dihydropyrazoles as potent anticancer agents.,  48  [PMID:34214509] [10.1016/j.bmcl.2021.128233]

Source

Source(1):

• Scientific Literature