2-(4-Chlorophenyl)-7-methyl-4-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2H-pyrazolo-[3,4-d]pyridazine

ID: ALA3742060

Chembl Id: CHEMBL3742060

PubChem CID: 127039719

Max Phase: Preclinical

Molecular Formula: C30H25N5

Molecular Weight: 455.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2cc3c(-c4c(C)[nH]c(-c5ccccc5)c4-c4ccccc4)nnc(C)c3n2)cc1

Standard InChI:  InChI=1S/C30H25N5/c1-19-14-16-24(17-15-19)35-18-25-28(34-35)21(3)32-33-30(25)26-20(2)31-29(23-12-8-5-9-13-23)27(26)22-10-6-4-7-11-22/h4-18,31H,1-3H3

Standard InChI Key:  YHVZLNLFIBENSL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3742060

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 455.57

Molecular Weight (Monoisotopic): 455.2110

AlogP: 7.07

#Rotatable Bonds: 4

Polar Surface Area: 59.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.41

CX LogD: 6.41

Aromatic Rings: 6

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.06

References

1. Eldebss TMA, Gomha SM, Abdulla MM, Arafa RK.  (2015)  Novel pyrrole derivatives as selective CHK1 inhibitors: design, regioselective synthesis and molecular modeling,  6  (5): [10.1039/C4MD00560K]

Source

Source(1):

• Scientific Literature