ID: ALA314859

Max Phase: Preclinical

Molecular Formula: C25H24ClN5O

Molecular Weight: 445.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)c(Cl)c2)c2c(n1)CCCC2

Standard InChI:  InChI=1S/C25H24ClN5O/c1-2-17-14-24(21-9-5-6-10-23(21)27-17)32-15-16-11-12-19(22(26)13-16)18-7-3-4-8-20(18)25-28-30-31-29-25/h3-4,7-8,11-14H,2,5-6,9-10,15H2,1H3,(H,28,29,30,31)

Standard InChI Key:  KDRYYKNFANUHTJ-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: 445.95

Molecular Weight (Monoisotopic): 445.1669

AlogP: 5.60

#Rotatable Bonds: 6

Polar Surface Area: 76.58

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.84

CX Basic pKa: 7.90

CX LogP: 4.66

CX LogD: 4.75

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -1.04

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