SID22407390

ID: ALA1392351

Chembl Id: CHEMBL1392351

PubChem CID: 2427018

Max Phase: Preclinical

Molecular Formula: C27H24F3N3O4

Molecular Weight: 511.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c(=O)c2ccc(C)nc21

Standard InChI:  InChI=1S/C27H24F3N3O4/c1-5-32-13-22(24(35)20-10-9-15(2)31-25(20)32)26(36)37-14-23(34)21-11-16(3)33(17(21)4)19-8-6-7-18(12-19)27(28,29)30/h6-13H,5,14H2,1-4H3

Standard InChI Key:  CGXLEFVGTBDOHR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1392351

   [2-[2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

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: 511.50

Molecular Weight (Monoisotopic): 511.1719

AlogP: 5.19

#Rotatable Bonds: 6

Polar Surface Area: 83.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.65

CX Basic pKa: 4.71

CX LogP: 5.09

CX LogD: 5.09

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -1.79

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays