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

ID: ALA4846556

PubChem CID: 164609504

Max Phase: Preclinical

Molecular Formula: C28H32BrN5O2S

Molecular Weight: 582.57

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H32BrN5O2S/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:  OOGZXMNZWWURDU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4846556

   ---

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: 582.57

Molecular Weight (Monoisotopic): 581.1460

AlogP: 4.81

#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: 5.34

CX LogD: 4.77

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -1.52

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