SID56314966

ID: ALA1555191

Chembl Id: CHEMBL1555191

PubChem CID: 9151172

Max Phase: Preclinical

Molecular Formula: C20H18FN3O2

Molecular Weight: 351.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(-n2cccc2)c1

Standard InChI:  InChI=1S/C20H18FN3O2/c1-23(14-19(25)22-17-8-5-7-16(21)13-17)20(26)15-6-4-9-18(12-15)24-10-2-3-11-24/h2-13H,14H2,1H3,(H,22,25)

Standard InChI Key:  YBUZIPKNMIAPBS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1555191

   N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-pyrrol-1-ylbenzamide

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: 351.38

Molecular Weight (Monoisotopic): 351.1383

AlogP: 3.33

#Rotatable Bonds: 5

Polar Surface Area: 54.34

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.98

CX Basic pKa: ┄

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -2.55

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays