ID: ALA3400988

Max Phase: Preclinical

Molecular Formula: C26H24O7

Molecular Weight: 448.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1ccc(OCc2ccc3c(c2)OCO3)cc1OC(CCC(=O)O)c1ccccc1

Standard InChI:  InChI=1S/C26H24O7/c1-17(27)21-9-8-20(30-15-18-7-10-23-25(13-18)32-16-31-23)14-24(21)33-22(11-12-26(28)29)19-5-3-2-4-6-19/h2-10,13-14,22H,11-12,15-16H2,1H3,(H,28,29)

Standard InChI Key:  BIYKBVGFYUZIRF-UHFFFAOYSA-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: 448.47

Molecular Weight (Monoisotopic): 448.1522

AlogP: 5.18

#Rotatable Bonds: 10

Polar Surface Area: 91.29

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.85

CX Basic pKa:

CX LogP: 4.35

CX LogD: 1.11

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -0.02

References

1. Cai J, Liu L, Hong KH, Wang P, Li L, Cao M, Sun C, Wu X, Zong X, Chen J, Ji M..  (2015)  Discovery of phenoxybutanoic acid derivatives as potent endothelin antagonists with antihypertensive activity.,  23  (4): [PMID:25614116] [10.1016/j.bmc.2015.01.003]

Source

Source(1):

• Scientific Literature