4-(1-(4-fluorophenylsulfonyl)-3-(4-(4-methylpiperazin-1-yl)phenyl)-4,5-dihydro-1H-pyrazol-5-yl)-N,N-dimethylaniline

ID: ALA4857587

PubChem CID: 164611929

Max Phase: Preclinical

Molecular Formula: C28H32FN5O2S

Molecular Weight: 521.66

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H32FN5O2S/c1-31(2)24-10-6-22(7-11-24)28-20-27(30-34(28)37(35,36)26-14-8-23(29)9-15-26)21-4-12-25(13-5-21)33-18-16-32(3)17-19-33/h4-15,28H,16-20H2,1-3H3

Standard InChI Key:  QDTJZQLRZFVSCJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4857587

   ---

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: 521.66

Molecular Weight (Monoisotopic): 521.2261

AlogP: 4.18

#Rotatable Bonds: 6

Polar Surface Area: 59.46

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.83

CX LogP: 4.72

CX LogD: 4.15

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.49

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