(3-(4-(1H-1,2,4-triazol-1-yl)phenyl)-5-(4-(dimethylamino)phenyl)-4,5-dihydro-1H-pyrazol-1-yl)(3,5-dichlorophenyl)methanone

ID: ALA4876363

PubChem CID: 164628880

Max Phase: Preclinical

Molecular Formula: C26H22Cl2N6O

Molecular Weight: 505.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C2CC(c3ccc(-n4cncn4)cc3)=NN2C(=O)c2cc(Cl)cc(Cl)c2)cc1

Standard InChI:  InChI=1S/C26H22Cl2N6O/c1-32(2)22-7-5-18(6-8-22)25-14-24(17-3-9-23(10-4-17)33-16-29-15-30-33)31-34(25)26(35)19-11-20(27)13-21(28)12-19/h3-13,15-16,25H,14H2,1-2H3

Standard InChI Key:  VCJWBJNCXAEIDI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876363

   ---

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: 505.41

Molecular Weight (Monoisotopic): 504.1232

AlogP: 5.63

#Rotatable Bonds: 5

Polar Surface Area: 66.62

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.83

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.94

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