ID: ALA4472842

Max Phase: Preclinical

Molecular Formula: C23H25N7O3

Molecular Weight: 447.50

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(-c2ccc3c([C@@H]4CCCC[C@H]4C(=O)Nc4cn(C)nc4C(N)=O)noc3c2)n[nH]1

Standard InChI:  InChI=1S/C23H25N7O3/c1-12-9-17(27-26-12)13-7-8-16-19(10-13)33-29-20(16)14-5-3-4-6-15(14)23(32)25-18-11-30(2)28-21(18)22(24)31/h7-11,14-15H,3-6H2,1-2H3,(H2,24,31)(H,25,32)(H,26,27)/t14-,15-/m1/s1

Standard InChI Key:  FMIWONHNHRKYFC-HUUCEWRRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 447.50

Molecular Weight (Monoisotopic): 447.2019

AlogP: 3.27

#Rotatable Bonds: 5

Polar Surface Area: 144.72

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.94

CX Basic pKa: 2.98

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.53

References

1. Lemurell M, Ulander J, Emtenäs H, Winiwarter S, Broddefalk J, Swanson M, Hayes MA, Prieto Garcia L, Westin Eriksson A, Meuller J, Cassel J, Saarinen G, Yuan ZQ, Löfberg C, Karlsson S, Sundqvist M, Whatling C..  (2019)  Novel Chemical Series of 5-Lipoxygenase-Activating Protein Inhibitors for Treatment of Coronary Artery Disease.,  62  (9): [PMID:30929436] [10.1021/acs.jmedchem.8b02012]

Source

Source(1):

• Scientific Literature