ID: ALA1879763

Max Phase: Preclinical

Molecular Formula: C32H40N4O4

Molecular Weight: 544.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccc(NC(=O)C2CCN(C(=O)C3CCCC3)CC2)cc1)Nc1cccc(C(=O)N2CCCCC2)c1

Standard InChI:  InChI=1S/C32H40N4O4/c37-29(33-28-10-6-9-26(22-28)32(40)35-17-4-1-5-18-35)21-23-11-13-27(14-12-23)34-30(38)24-15-19-36(20-16-24)31(39)25-7-2-3-8-25/h6,9-14,22,24-25H,1-5,7-8,15-21H2,(H,33,37)(H,34,38)

Standard InChI Key:  AVXUUFQNVLJONT-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: 544.70

Molecular Weight (Monoisotopic): 544.3050

AlogP: 4.86

#Rotatable Bonds: 7

Polar Surface Area: 98.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.47

CX Basic pKa:

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.52

Np Likeness Score: -1.70

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays