ID: ALA2134247

Max Phase: Preclinical

Molecular Formula: C27H25N3O4

Molecular Weight: 455.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCNC(=O)C(c1cc2ccccc2o1)n1c(=O)c(-c2ccco2)nc2ccccc21

Standard InChI:  InChI=1S/C27H25N3O4/c1-2-3-8-15-28-26(31)25(23-17-18-10-4-7-13-21(18)34-23)30-20-12-6-5-11-19(20)29-24(27(30)32)22-14-9-16-33-22/h4-7,9-14,16-17,25H,2-3,8,15H2,1H3,(H,28,31)

Standard InChI Key:  ZIKHGWGHETUMGV-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: 455.51

Molecular Weight (Monoisotopic): 455.1845

AlogP: 5.30

#Rotatable Bonds: 8

Polar Surface Area: 90.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -0.94

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays