ID: ALA3398545

Max Phase: Preclinical

Molecular Formula: C25H35NO5

Molecular Weight: 429.56

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)NCCO

Standard InChI:  InChI=1S/C25H35NO5/c27-17-16-26-25(31)11-7-2-1-6-10-21-22(24(30)18-23(21)29)15-14-20(28)13-12-19-8-4-3-5-9-19/h1,3-6,8-9,14-15,20-22,24,27-28,30H,2,7,10-13,16-18H2,(H,26,31)/b6-1-,15-14+/t20-,21+,22+,24+/m0/s1

Standard InChI Key:  UNRIGVDTQLYALV-JFZJXZSWSA-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: 429.56

Molecular Weight (Monoisotopic): 429.2515

AlogP: 2.33

#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: 2.20

CX LogD: 2.20

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: 1.19

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