ID: ALA4474619

Max Phase: Preclinical

Molecular Formula: C22H26N6O4S

Molecular Weight: 470.56

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3S(N)(=O)=O)cc2)n[nH]1

Standard InChI:  InChI=1S/C22H26N6O4S/c1-13-11-18(27-26-13)14-7-9-15(10-8-14)20(29)16-5-3-4-6-17(16)21(30)25-19-12-24-28(2)22(19)33(23,31)32/h7-12,16-17H,3-6H2,1-2H3,(H,25,30)(H,26,27)(H2,23,31,32)/t16-,17-/m1/s1

Standard InChI Key:  IVYACETTWFJKQK-IAGOWNOFSA-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: 470.56

Molecular Weight (Monoisotopic): 470.1736

AlogP: 2.39

#Rotatable Bonds: 6

Polar Surface Area: 152.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.77

CX Basic pKa: 2.99

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -1.36

References

1. Pettersen D, Broddefalk J, Emtenäs H, Hayes MA, Lemurell M, Swanson M, Ulander J, Whatling C, Amilon C, Ericsson H, Westin Eriksson A, Granberg K, Plowright AT, Shamovsky I, Dellsèn A, Sundqvist M, Någård M, Lindstedt EL..  (2019)  Discovery and Early Clinical Development of an Inhibitor of 5-Lipoxygenase Activating Protein (AZD5718) for Treatment of Coronary Artery Disease.,  62  (9): [PMID:30869888] [10.1021/acs.jmedchem.8b02004]

Source

Source(1):

• Scientific Literature