ID: ALA433752

Max Phase: Preclinical

Molecular Formula: C22H29ClO6

Molecular Weight: 424.92

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)COc1cccc(Cl)c1

Standard InChI:  InChI=1S/C22H29ClO6/c23-16-7-6-8-18(13-16)28-14-17(24)11-12-21-19(20(25)15-29-21)9-4-2-1-3-5-10-22(26)27/h1,3,6-8,11-13,17,19-21,24-25H,2,4-5,9-10,14-15H2,(H,26,27)/b3-1-,12-11+/t17-,19-,20-,21+/m0/s1

Standard InChI Key:  BQJVYIFVMRAUDD-ONFDZLJGSA-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: 424.92

Molecular Weight (Monoisotopic): 424.1653

AlogP: 3.60

#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: 3.50

CX LogD: 0.82

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.35

Np Likeness Score: 1.10

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