ID: ALA3398550

Max Phase: Preclinical

Molecular Formula: C26H37NO5

Molecular Weight: 443.58

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H37NO5/c28-18-8-17-27-26(32)12-7-2-1-6-11-22-23(25(31)19-24(22)30)16-15-21(29)14-13-20-9-4-3-5-10-20/h1,3-6,9-10,15-16,21-23,25,28-29,31H,2,7-8,11-14,17-19H2,(H,27,32)/b6-1-,16-15+/t21-,22+,23+,25+/m0/s1

Standard InChI Key:  RXPXTMLAYCKJDG-IFIHJMSLSA-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: 14

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: 2.26

CX LogD: 2.26

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: 1.16

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