ID: ALA491474

Max Phase: Preclinical

Molecular Formula: C21H29ClO7

Molecular Weight: 428.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O

Standard InChI:  InChI=1S/C21H29ClO7/c22-14-6-5-7-16(10-14)28-12-15(23)13-29-21-17(18(24)11-19(21)25)8-3-1-2-4-9-20(26)27/h1,3,5-7,10,15,17-19,21,23-25H,2,4,8-9,11-13H2,(H,26,27)/b3-1-/t15-,17-,18-,19+,21+/m0/s1

Standard InChI Key:  HKIVGBPAUZBIOJ-MSKGSUGCSA-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: 428.91

Molecular Weight (Monoisotopic): 428.1602

AlogP: 2.41

#Rotatable Bonds: 12

Polar Surface Area: 116.45

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.22

CX Basic pKa:

CX LogP: 1.95

CX LogD: -1.06

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.30

Np Likeness Score: 0.76

References

1. Feng Z, Hellberg MR, Sharif NA, McLaughlin MA, Williams GW, Scott D, Wallace T..  (2009)  Discovery of 13-oxa prostaglandin analogs as antiglaucoma agents: synthesis and biological activity.,  17  (2): [PMID:19101156] [10.1016/j.bmc.2008.11.070]

Source

Source(1):

• Scientific Literature