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

ID: ALA4847141

PubChem CID: 164608990

Max Phase: Preclinical

Molecular Formula: C29H32N6O2S

Molecular Weight: 528.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(C3=NN(S(=O)(=O)c4ccc(C#N)cc4)C(c4ccc(N(C)C)cc4)C3)cc2)CC1

Standard InChI:  InChI=1S/C29H32N6O2S/c1-32(2)25-10-8-24(9-11-25)29-20-28(23-6-12-26(13-7-23)34-18-16-33(3)17-19-34)31-35(29)38(36,37)27-14-4-22(21-30)5-15-27/h4-15,29H,16-20H2,1-3H3

Standard InChI Key:  CVJMRJWJUWVRHC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4847141

   ---

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: 528.68

Molecular Weight (Monoisotopic): 528.2307

AlogP: 3.92

#Rotatable Bonds: 6

Polar Surface Area: 83.25

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.83

CX LogP: 4.43

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.48

Np Likeness Score: -1.66

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