(5-Hydroxynaphtho[1,2-b]furan-3-yl)(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-methanone

ID: ALA3740492

Chembl Id: CHEMBL3740492

PubChem CID: 127042687

Max Phase: Preclinical

Molecular Formula: C30H21NO3

Molecular Weight: 443.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)c2coc3c2cc(O)c2ccccc23)[nH]c(-c2ccccc2)c1-c1ccccc1

Standard InChI:  InChI=1S/C30H21NO3/c1-18-26(19-10-4-2-5-11-19)28(20-12-6-3-7-13-20)31-27(18)29(33)24-17-34-30-22-15-9-8-14-21(22)25(32)16-23(24)30/h2-17,31-32H,1H3

Standard InChI Key:  SCSSLRWQFRELMA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3740492

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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: 443.50

Molecular Weight (Monoisotopic): 443.1521

AlogP: 7.49

#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: 8.53

CX Basic pKa: ┄

CX LogP: 7.01

CX LogD: 6.97

Aromatic Rings: 6

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: 0.26

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