ID: ALA478820

Max Phase: Preclinical

Molecular Formula: C29H28N2O5

Molecular Weight: 484.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1

Standard InChI:  InChI=1S/C29H28N2O5/c1-18(2)15-22-23(16-20-11-6-7-12-21(20)19-9-4-3-5-10-19)31-14-8-13-24(36-17-25(32)33)27(31)26(22)28(34)29(30)35/h3-14,18H,15-17H2,1-2H3,(H2,30,35)(H,32,33)

Standard InChI Key:  JDORFBWZUUVHOU-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: 484.55

Molecular Weight (Monoisotopic): 484.1998

AlogP: 4.53

#Rotatable Bonds: 10

Polar Surface Area: 111.10

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.45

CX Basic pKa:

CX LogP: 4.83

CX LogD: 1.44

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -0.34

References

1. Oslund RC, Cermak N, Gelb MH..  (2008)  Highly specific and broadly potent inhibitors of mammalian secreted phospholipases A2.,  51  (15): [PMID:18605714] [10.1021/jm800422v]

Source

Source(1):

• Scientific Literature