ID: ALA1541662

Max Phase: Preclinical

Molecular Formula: C27H23ClFN3O5

Molecular Weight: 523.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1noc(C)c1C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1

Standard InChI:  InChI=1S/C27H23ClFN3O5/c1-15-23(16(2)36-30-15)25(34)32-11-9-26(10-12-32)27(24(33)20-13-19(29)7-8-22(20)35-26)14-21(31-37-27)17-3-5-18(28)6-4-17/h3-8,13H,9-12,14H2,1-2H3

Standard InChI Key:  XJNDWPSMEKQHSX-UHFFFAOYSA-N

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

Properties

Molecular Weight: 523.95

Molecular Weight (Monoisotopic): 523.1310

AlogP: 4.90

#Rotatable Bonds: 2

Polar Surface Area: 94.23

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.73

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.47

Np Likeness Score: -0.85

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays