2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3,3-diphenyl-4-(capryloyl)oxy butyric Acid

ID: ALA1798070

Chembl Id: CHEMBL1798070

PubChem CID: 56669915

Max Phase: Preclinical

Molecular Formula: C30H36N2O5

Molecular Weight: 504.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)OCC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O

Standard InChI:  InChI=1S/C30H36N2O5/c1-4-5-6-7-14-19-26(33)36-21-30(24-15-10-8-11-16-24,25-17-12-9-13-18-25)27(28(34)35)37-29-31-22(2)20-23(3)32-29/h8-13,15-18,20,27H,4-7,14,19,21H2,1-3H3,(H,34,35)

Standard InChI Key:  ZGGAGHRAOAOCHF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1798070

   2-(4,6-Dimethylpyrimidin-2-yl)oxy-4-octanoyloxy-3,3-diphenylbutanoic acid

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

Calculated Properties

Molecular Weight: 504.63

Molecular Weight (Monoisotopic): 504.2624

AlogP: 5.82

#Rotatable Bonds: 14

Polar Surface Area: 98.61

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.17

CX Basic pKa: 4.01

CX LogP: 5.76

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -0.12

References

1. Xia J, Song J, Zhen L, Zhang X, Lei X, Zheng L, Wang Q, Sun H..  (2011)  Synthesis and in vitro evaluation of ambrisentan analogues as potential endothelin receptor antagonists.,  21  (13): [PMID:21652209] [10.1016/j.bmcl.2011.05.034]

Source

Source(1):

• Scientific Literature