ID: ALA363946

Max Phase: Preclinical

Molecular Formula: C22H30O6

Molecular Weight: 390.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CC/C=C\CCC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@H](O)COc1ccccc1

Standard InChI:  InChI=1S/C22H30O6/c23-17(15-27-18-9-5-4-6-10-18)13-14-21-19(20(24)16-28-21)11-7-2-1-3-8-12-22(25)26/h1,3-6,9-10,13-14,17,19-21,23-24H,2,7-8,11-12,15-16H2,(H,25,26)/b3-1-,14-13+/t17-,19-,20-,21+/m0/s1

Standard InChI Key:  ITIXNUZFXYCYOE-UXRIAZJMSA-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: 390.48

Molecular Weight (Monoisotopic): 390.2042

AlogP: 2.95

#Rotatable Bonds: 12

Polar Surface Area: 96.22

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.66

CX Basic pKa:

CX LogP: 2.89

CX LogD: 0.21

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: 1.46

References

1. Selliah RD, Hellberg MR, Sharif NA, McLaughlin MA, Williams GW, Scott DA, Earnest D, Haggard KS, Dean WD, Delgado P, Gaines MS, Conrow RE, Klimko PG..  (2004)  AL-12182, a novel 11-oxa prostaglandin analog with topical ocular hypotensive activity in the monkey.,  14  (17): [PMID:15357985] [10.1016/j.bmcl.2004.06.037]

Source

Source(1):

• Scientific Literature