ID: ALA1512920

Max Phase: Preclinical

Molecular Formula: C28H27N3O3

Molecular Weight: 453.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1CNC(=O)c1ccc(-c2nc(CN3CCc4ccccc43)c(C)o2)cc1

Standard InChI:  InChI=1S/C28H27N3O3/c1-19-24(18-31-16-15-20-7-3-5-9-25(20)31)30-28(34-19)22-13-11-21(12-14-22)27(32)29-17-23-8-4-6-10-26(23)33-2/h3-14H,15-18H2,1-2H3,(H,29,32)

Standard InChI Key:  XTXXHBNIZDTYTE-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: 453.54

Molecular Weight (Monoisotopic): 453.2052

AlogP: 5.15

#Rotatable Bonds: 7

Polar Surface Area: 67.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.79

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.54

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays