4-(4,5-Diphenyl-1H-pyrrol-3-yl)-2-(p-tolyl)-2H-pyrazolo[3,4-d]pyridazin-7-ol

ID: ALA3742200

Chembl Id: CHEMBL3742200

PubChem CID: 137189952

Max Phase: Preclinical

Molecular Formula: C27H18ClN5O

Molecular Weight: 463.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1nnc(-c2c[nH]c(-c3ccccc3)c2-c2ccccc2)c2cn(-c3ccc(Cl)cc3)nc12

Standard InChI:  InChI=1S/C27H18ClN5O/c28-19-11-13-20(14-12-19)33-16-22-25(30-31-27(34)26(22)32-33)21-15-29-24(18-9-5-2-6-10-18)23(21)17-7-3-1-4-8-17/h1-16,29H,(H,31,34)

Standard InChI Key:  MGBGMFOCBIJDLO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3742200

   ---

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: 463.93

Molecular Weight (Monoisotopic): 463.1200

AlogP: 6.50

#Rotatable Bonds: 4

Polar Surface Area: 79.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.32

CX Basic pKa: ┄

CX LogP: 6.46

CX LogD: 6.12

Aromatic Rings: 6

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -0.90

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