ID: ALA86495

Max Phase: Preclinical

Molecular Formula: C26H27N5O2

Molecular Weight: 441.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1cc(OCc2ccc(-c3cc(OC)ccc3-c3nn[nH]n3)cc2)c2c(n1)CCCC2

Standard InChI:  InChI=1S/C26H27N5O2/c1-3-19-14-25(22-6-4-5-7-24(22)27-19)33-16-17-8-10-18(11-9-17)23-15-20(32-2)12-13-21(23)26-28-30-31-29-26/h8-15H,3-7,16H2,1-2H3,(H,28,29,30,31)

Standard InChI Key:  BKHWDDDMMAKADX-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: 441.54

Molecular Weight (Monoisotopic): 441.2165

AlogP: 4.96

#Rotatable Bonds: 7

Polar Surface Area: 85.81

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.90

CX Basic pKa: 7.90

CX LogP: 3.94

CX LogD: 4.02

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -0.70

References

1. Thomas AP, Roberts DA, Thomason DA.  (1994)  The synthesis and biological activity of tetrahydroquinoline angiotensin II antagonists containing a substituted biphenyltetrazole group,  4  (21): [10.1016/S0960-894X(01)80295-X]

Source

Source(1):

• Scientific Literature