ID: ALA2260199

Max Phase: Preclinical

Molecular Formula: C34H30N4O4

Molecular Weight: 558.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccc(C(=O)O)cc2C(=O)O)cc1

Standard InChI:  InChI=1S/C34H30N4O4/c1-4-7-30-36-31-20(2)16-24(32-35-27-8-5-6-9-28(27)37(32)3)18-29(31)38(30)19-21-10-12-22(13-11-21)25-15-14-23(33(39)40)17-26(25)34(41)42/h5-6,8-18H,4,7,19H2,1-3H3,(H,39,40)(H,41,42)

Standard InChI Key:  FXAQPYPJFQRSMT-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: 558.64

Molecular Weight (Monoisotopic): 558.2267

AlogP: 6.96

#Rotatable Bonds: 8

Polar Surface Area: 110.24

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.30

CX Basic pKa: 5.86

CX LogP: 5.17

CX LogD: 1.45

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -0.87

References

1. Mizuno CS, Chittiboyina AG, Patny A, Kurtz TW, Pershadsingh HA, Speth RC, Karamyan VT, Avery MA.  (2009)  Design, synthesis, and docking studies of telmisartan analogs for the treatment of metabolic syndrome,  18  (8): [10.1007/s00044-008-9153-9]

Source

Source(1):

• Scientific Literature