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ID: ALA4563459
Max Phase: Preclinical
Molecular Formula: C27H34N6O4
Molecular Weight: 506.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)NOC(C)(C)C)cc2)[nH]n1
Standard InChI: InChI=1S/C27H34N6O4/c1-16-14-21(31-30-16)17-10-12-18(13-11-17)24(34)19-8-6-7-9-20(19)25(35)29-22-15-28-33(5)23(22)26(36)32-37-27(2,3)4/h10-15,19-20H,6-9H2,1-5H3,(H,29,35)(H,30,31)(H,32,36)/t19-,20-/m1/s1
Standard InChI Key: BMQWIMXUMVEYAP-WOJBJXKFSA-N
Associated Targets(Human)
ALOX5AP Tchem 5-lipoxygenase activating protein (3184 Activities)
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)
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THP-1 (11052 Activities)
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HepG2 (196354 Activities)
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AHR Tclin Aryl hydrocarbon receptor (1071 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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KCNQ1 Tclin Voltage-gated potassium channel subunit Kv7.1 (147 Activities)
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KCNE1 Tchem Voltage-gated potassium channel beta subunit Mink (20 Activities)
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KCND3 Tclin Voltage-gated potassium channel subunit Kv4.3 (100 Activities)
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KCNIP2 Tbio Kv channel-interacting protein 2 (5 Activities)
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SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)
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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
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CYP3A4 Tclin Cytochrome P450 (380 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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 506.61 | Molecular Weight (Monoisotopic): 506.2642 | AlogP: 4.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 131.00 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.21 | CX Basic pKa: 3.45 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.33 | Np Likeness Score: -1.28 |
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):