ID: ALA2112450

Max Phase: Preclinical

Molecular Formula: C26H38O5

Molecular Weight: 430.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O

Standard InChI:  InChI=1S/C26H38O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,16-17,19,21-25,27-29H,4,9,12-15,18H2,1-2H3/b8-3-,17-16+/t21-,22-,23-,24+,25-/m1/s1

Standard InChI Key:  JGZRPRSJSQLFBO-DYZSFVSISA-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: 430.59

Molecular Weight (Monoisotopic): 430.2719

AlogP: 3.96

#Rotatable Bonds: 12

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.27

Np Likeness Score: 1.21

References

1. Resul B, Stjernschantz J, No K, Liljebris C, Selén G, Astin M, Karlsson M, Bito LZ..  (1993)  Phenyl-substituted prostaglandins: potent and selective antiglaucoma agents.,  36  (2): [PMID:8423596] [10.1021/jm00054a008]

2. Liljebris C, Selén G, Resul B, Stjernschantz J, Hacksell U..  (1995)  Derivatives of 17-phenyl-18,19,20-trinorprostaglandin F2 alpha isopropyl ester: potential antiglaucoma agents.,  38  (2): [PMID:7830272] [10.1021/jm00002a011]

Source

Source(1):

• Scientific Literature