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ID: ALA4528928
Max Phase: Preclinical
Molecular Formula: C23H27N5O2
Molecular Weight: 405.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C)cc2)n[nH]1
Standard InChI: InChI=1S/C23H27N5O2/c1-14-12-20(26-25-14)16-8-10-17(11-9-16)22(29)18-6-4-5-7-19(18)23(30)24-21-13-28(3)27-15(21)2/h8-13,18-19H,4-7H2,1-3H3,(H,24,30)(H,25,26)/t18-,19-/m1/s1
Standard InChI Key: ICJANEWBKSXXPZ-RTBURBONSA-N
Associated Targets(Human)
5-lipoxygenase activating protein 3184 Activities
Cytochrome P450 3A4 53859 Activities
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HERG 29587 Activities
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Cytochrome P450 380 Activities
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Voltage-gated potassium channel beta subunit Mink 20 Activities
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Voltage-gated potassium channel subunit Kv1.5 1353 Activities
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Kv channel-interacting protein 2/Potassium voltage-gated channel subfamily D member 3 9 Activities
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Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 92 Activities
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Voltage-gated T-type calcium channel alpha-1H subunit 1913 Activities
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Sodium channel protein type V alpha subunit 3462 Activities
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HepG2 196354 Activities
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Bile salt export pump 2311 Activities
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Aryl hydrocarbon receptor 1071 Activities
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Arachidonate 5-lipoxygenase 6568 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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Cyclooxygenase-1 9233 Activities
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Cyclooxygenase-2 13999 Activities
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Associated Targets(non-human)
Canis familiaris 36305 Activities
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Canalicular multispecific organic anion transporter 1 241 Activities
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L5178Y 1809 Activities
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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 |
Drug Indications
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Mechanisms of Action
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Properties
| Molecular Weight: 405.50 | Molecular Weight (Monoisotopic): 405.2165 | AlogP: 4.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 3.09 | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -1.49 |
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] |
| 2. 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):