ID: ALA3398548

Max Phase: Preclinical

Molecular Formula: C26H37NO5

Molecular Weight: 443.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](CO)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1

Standard InChI:  InChI=1S/C26H37NO5/c1-19(18-28)27-26(32)12-8-3-2-7-11-22-23(25(31)17-24(22)30)16-15-21(29)14-13-20-9-5-4-6-10-20/h2,4-7,9-10,15-16,19,21-23,25,28-29,31H,3,8,11-14,17-18H2,1H3,(H,27,32)/b7-2-,16-15+/t19-,21+,22-,23-,25-/m1/s1

Standard InChI Key:  QTGHHNITLPXNNJ-HCYDWMJFSA-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: 443.58

Molecular Weight (Monoisotopic): 443.2672

AlogP: 2.72

#Rotatable Bonds: 13

Polar Surface Area: 106.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: 1.17

References

1. Finnegan DF, Shelnut EL, Nikas SP, Chiang N, Serhan CN, Makriyannis A..  (2015)  Novel tail and head group prostamide probes.,  25  (6): [PMID:25701254] [10.1016/j.bmcl.2015.01.064]

Source

Source(1):

• Scientific Literature