(5-Hydroxybenzofuran-3-yl)(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)methanone

ID: ALA3741960

Chembl Id: CHEMBL3741960

PubChem CID: 127042686

Max Phase: Preclinical

Molecular Formula: C26H19NO3

Molecular Weight: 393.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)c2coc3ccc(O)cc23)[nH]c(-c2ccccc2)c1-c1ccccc1

Standard InChI:  InChI=1S/C26H19NO3/c1-16-23(17-8-4-2-5-9-17)25(18-10-6-3-7-11-18)27-24(16)26(29)21-15-30-22-13-12-19(28)14-20(21)22/h2-15,27-28H,1H3

Standard InChI Key:  JTHSZQJPFPCLSA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3741960

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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: 393.44

Molecular Weight (Monoisotopic): 393.1365

AlogP: 6.34

#Rotatable Bonds: 4

Polar Surface Area: 66.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.00

CX Basic pKa: ┄

CX LogP: 6.02

CX LogD: 6.01

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: 0.20

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