ID: ALA145017

Max Phase: Preclinical

Molecular Formula: C32H34N2O4

Molecular Weight: 510.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC1=NC(c2ccccc2)=C(C(=O)OCC)C(C)N1Cc1ccc(-c2ccccc2C(=O)O)cc1

Standard InChI:  InChI=1S/C32H34N2O4/c1-4-6-16-28-33-30(25-12-8-7-9-13-25)29(32(37)38-5-2)22(3)34(28)21-23-17-19-24(20-18-23)26-14-10-11-15-27(26)31(35)36/h7-15,17-20,22H,4-6,16,21H2,1-3H3,(H,35,36)

Standard InChI Key:  XFLHXDDFBMSVHA-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: 510.63

Molecular Weight (Monoisotopic): 510.2519

AlogP: 6.82

#Rotatable Bonds: 10

Polar Surface Area: 79.20

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.68

CX Basic pKa: 7.75

CX LogP: 4.93

CX LogD: 4.78

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -0.47

References

1. Atwal KS, Ahmed SZ, Bird JE, Delaney CL, Dickinson KE, Ferrara FN, Hedberg A, Miller AV, Moreland S, O'Reilly BC..  (1992)  Dihydropyrimidine angiotensin II receptor antagonists.,  35  (25): [PMID:1469703] [10.1021/jm00103a014]

Source

Source(1):

• Scientific Literature