ID: ALA84792

Max Phase: Preclinical

Molecular Formula: C25H24ClN5O

Molecular Weight: 445.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1cc(OCc2ccc(-c3ccc(Cl)cc3-c3nn[nH]n3)cc2)c2c(n1)CCCC2

Standard InChI:  InChI=1S/C25H24ClN5O/c1-2-19-14-24(21-5-3-4-6-23(21)27-19)32-15-16-7-9-17(10-8-16)20-12-11-18(26)13-22(20)25-28-30-31-29-25/h7-14H,2-6,15H2,1H3,(H,28,29,30,31)

Standard InChI Key:  MOVBBJNZSSHGBF-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: 5.81

CX Basic pKa: 7.90

CX LogP: 4.64

CX LogD: 4.74

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -0.93

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