ID: ALA1736479

Max Phase: Preclinical

Molecular Formula: C36H42N4O4

Molecular Weight: 594.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)C3CCN(C(=O)C4CCCC4)CC3)cc2)cc1

Standard InChI:  InChI=1S/C36H42N4O4/c1-39(22-19-26-7-3-2-4-8-26)35(43)30-13-17-31(18-14-30)37-33(41)25-27-11-15-32(16-12-27)38-34(42)28-20-23-40(24-21-28)36(44)29-9-5-6-10-29/h2-4,7-8,11-18,28-29H,5-6,9-10,19-25H2,1H3,(H,37,41)(H,38,42)

Standard InChI Key:  BRGBOWSGAPUBAY-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: 594.76

Molecular Weight (Monoisotopic): 594.3206

AlogP: 5.55

#Rotatable Bonds: 10

Polar Surface Area: 98.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.31

CX Basic pKa:

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.32

Np Likeness Score: -1.50

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays