ID: ALA3214336

Max Phase: Preclinical

Molecular Formula: C34H30N2O3

Molecular Weight: 514.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC1C/C=C\C(c2ccccc2)N(c2ccccc2)C(=O)C1)OCC1c2ccccc2-c2ccccc21

Standard InChI:  InChI=1S/C34H30N2O3/c37-33-22-25(14-11-21-32(24-12-3-1-4-13-24)36(33)26-15-5-2-6-16-26)35-34(38)39-23-31-29-19-9-7-17-27(29)28-18-8-10-20-30(28)31/h1-13,15-21,25,31-32H,14,22-23H2,(H,35,38)/b21-11-

Standard InChI Key:  QHTXPSRXKIHCRJ-NHDPSOOVSA-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: 514.63

Molecular Weight (Monoisotopic): 514.2256

AlogP: 7.02

#Rotatable Bonds: 5

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.50

CX LogD: 6.50

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -0.39

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays