SID89854677

ID: ALA1736537

Chembl Id: CHEMBL1736537

Cas Number: 6296-16-8

PubChem CID: 241808

Max Phase: Preclinical

Molecular Formula: C19H14N2O3

Molecular Weight: 318.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc2c(c1)Cc1cc(N3C(=O)C=CC3=O)ccc1-2

Standard InChI:  InChI=1S/C19H14N2O3/c1-11(22)20-14-2-4-16-12(9-14)8-13-10-15(3-5-17(13)16)21-18(23)6-7-19(21)24/h2-7,9-10H,8H2,1H3,(H,20,22)

Standard InChI Key:  NLWCYSWJRWTLHP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1736537

   N-[7-(2,5-dioxopyrrol-1-yl)-9H-fluoren-2-yl]acetamide

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: 318.33

Molecular Weight (Monoisotopic): 318.1004

AlogP: 2.65

#Rotatable Bonds: 2

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -0.88

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays