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

ID: ALA3739586

Chembl Id: CHEMBL3739586

PubChem CID: 137189951

Max Phase: Preclinical

Molecular Formula: C28H21N5O

Molecular Weight: 443.51

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H21N5O/c1-18-12-14-21(15-13-18)33-17-23-26(30-31-28(34)27(23)32-33)22-16-29-25(20-10-6-3-7-11-20)24(22)19-8-4-2-5-9-19/h2-17,29H,1H3,(H,31,34)

Standard InChI Key:  ULRHQDXXTVKDTL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3739586

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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: 443.51

Molecular Weight (Monoisotopic): 443.1746

AlogP: 6.16

#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: 6.37

CX LogD: 6.03

Aromatic Rings: 6

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -0.82

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