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

ID: ALA4878170

PubChem CID: 164627303

Max Phase: Preclinical

Molecular Formula: C27H24N6O2S

Molecular Weight: 496.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C2CC(c3ccc(-n4ccnc4)cc3)=NN2S(=O)(=O)c2ccc(C#N)cc2)cc1

Standard InChI:  InChI=1S/C27H24N6O2S/c1-31(2)23-9-7-22(8-10-23)27-17-26(21-5-11-24(12-6-21)32-16-15-29-19-32)30-33(27)36(34,35)25-13-3-20(18-28)4-14-25/h3-16,19,27H,17H2,1-2H3

Standard InChI Key:  LDYHDQFWPWNLKK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4878170

   ---

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: 496.60

Molecular Weight (Monoisotopic): 496.1681

AlogP: 4.35

#Rotatable Bonds: 6

Polar Surface Area: 94.59

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.08

CX LogP: 4.24

CX LogD: 4.22

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.93

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