1-(5-(4-(dimethylamino)phenyl)-3-(4-(4-methylpiperazin-1-yl)phenyl)-4,5-dihydro-1H-pyrazol-1-yl)-2-phenylethanone

ID: ALA4857225

PubChem CID: 164614168

Max Phase: Preclinical

Molecular Formula: C30H35N5O

Molecular Weight: 481.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(C3=NN(C(=O)Cc4ccccc4)C(c4ccc(N(C)C)cc4)C3)cc2)CC1

Standard InChI:  InChI=1S/C30H35N5O/c1-32(2)26-13-11-25(12-14-26)29-22-28(31-35(29)30(36)21-23-7-5-4-6-8-23)24-9-15-27(16-10-24)34-19-17-33(3)18-20-34/h4-16,29H,17-22H2,1-3H3

Standard InChI Key:  NWWQODQDHVWWFG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4857225

   ---

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: 481.64

Molecular Weight (Monoisotopic): 481.2842

AlogP: 4.42

#Rotatable Bonds: 6

Polar Surface Area: 42.39

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.83

CX LogP: 4.80

CX LogD: 4.23

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.52

Np Likeness Score: -1.40

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