4-(3-(4-(1H-1,2,4-triazol-1-yl)phenyl)-1-tosyl-4,5-dihydro-1H-pyrazol-5-yl)-N,N-dimethylaniline

ID: ALA4878303

PubChem CID: 164625831

Max Phase: Preclinical

Molecular Formula: C26H26N6O2S

Molecular Weight: 486.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2N=C(c3ccc(-n4cncn4)cc3)CC2c2ccc(N(C)C)cc2)cc1

Standard InChI:  InChI=1S/C26H26N6O2S/c1-19-4-14-24(15-5-19)35(33,34)32-26(21-8-10-22(11-9-21)30(2)3)16-25(29-32)20-6-12-23(13-7-20)31-18-27-17-28-31/h4-15,17-18,26H,16H2,1-3H3

Standard InChI Key:  OPKWFXKAJZNWEN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4878303

   ---

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: 486.60

Molecular Weight (Monoisotopic): 486.1838

AlogP: 4.18

#Rotatable Bonds: 6

Polar Surface Area: 83.69

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.82

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -1.89

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