ID: ALA4281699

Max Phase: Preclinical

Molecular Formula: C29H25NO6

Molecular Weight: 483.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)Oc1cccc2ncccc12

Standard InChI:  InChI=1S/C29H25NO6/c1-34-21-13-5-3-9-18(21)24-26(28(31)32)25(19-10-4-6-14-22(19)35-2)27(24)29(33)36-23-15-7-12-20-17(23)11-8-16-30-20/h3-16,24-27H,1-2H3,(H,31,32)/t24-,25-,26-,27-/m0/s1

Standard InChI Key:  KOZQAWIYCOSXIV-FWEHEUNISA-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: 483.52

Molecular Weight (Monoisotopic): 483.1682

AlogP: 5.06

#Rotatable Bonds: 7

Polar Surface Area: 94.95

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.91

CX Basic pKa: 5.34

CX LogP: 3.36

CX LogD: 1.64

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -0.17

References

1. Yan S, Elmes MW, Tong S, Hu K, Awwa M, Teng GYH, Jing Y, Freitag M, Gan Q, Clement T, Wei L, Sweeney JM, Joseph OM, Che J, Carbonetti GS, Wang L, Bogdan DM, Falcone J, Smietalo N, Zhou Y, Ralph B, Hsu HC, Li H, Rizzo RC, Deutsch DG, Kaczocha M, Ojima I..  (2018)  SAR studies on truxillic acid mono esters as a new class of antinociceptive agents targeting fatty acid binding proteins.,  154  [PMID:29803996] [10.1016/j.ejmech.2018.04.050]

Source

Source(1):

• Scientific Literature