ID: ALA1518277

Max Phase: Preclinical

Molecular Formula: C25H25FN2O4

Molecular Weight: 436.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccccc2)=NO1

Standard InChI:  InChI=1S/C25H25FN2O4/c1-16(2)23(30)28-12-10-24(11-13-28)25(15-20(27-32-25)17-6-4-3-5-7-17)22(29)19-14-18(26)8-9-21(19)31-24/h3-9,14,16H,10-13,15H2,1-2H3

Standard InChI Key:  IZEXTXPOVDCQLD-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: 436.48

Molecular Weight (Monoisotopic): 436.1798

AlogP: 3.98

#Rotatable Bonds: 2

Polar Surface Area: 68.20

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.48

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.71

Np Likeness Score: -0.34

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays