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ID: ALA481690
Max Phase: Preclinical
Molecular Formula: C21H25N3O2
Molecular Weight: 351.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2[nH]c(Oc3ccc(OCCCN4CCCCC4)cc3)nc2c1
Standard InChI: InChI=1S/C21H25N3O2/c1-4-13-24(14-5-1)15-6-16-25-17-9-11-18(12-10-17)26-21-22-19-7-2-3-8-20(19)23-21/h2-3,7-12H,1,4-6,13-16H2,(H,22,23)
Standard InChI Key: ODJODTWJYGPSFX-UHFFFAOYSA-N
Associated Targets(Human)
LTA4H Tchem Leukotriene A4 hydrolase (1442 Activities)
PLA2G1B Tchem Phospholipase A2 group 1B (720 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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NOS2 Tchem Nitric oxide synthase, inducible (1636 Activities)
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ACE Tclin Angiotensin-converting enzyme (1423 Activities)
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CTSB Tchem Cathepsin B (3822 Activities)
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CTSG Tchem Cathepsin G (2304 Activities)
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NPR1 Tclin Atrial natriuretic peptide receptor A (169 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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MAOA Tclin Monoamine oxidase A (11911 Activities)
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MAOB Tclin Monoamine oxidase B (8835 Activities)
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TH Tclin Tyrosine 3-hydroxylase (13 Activities)
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ACHE Tclin Acetylcholinesterase (18204 Activities)
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Associated Targets(non-human)
protease Protease (2551 Activities)
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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 |
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: 351.45 | Molecular Weight (Monoisotopic): 351.1947 | AlogP: 4.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 50.38 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.73 | CX Basic pKa: 9.41 | CX LogP: 3.47 | CX LogD: 2.36 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -1.08 |
References
| 1. Grice CA, Tays KL, Savall BM, Wei J, Butler CR, Axe FU, Bembenek SD, Fourie AM, Dunford PJ, Lundeen K, Coles F, Xue X, Riley JP, Williams KN, Karlsson L, Edwards JP.. (2008) Identification of a potent, selective, and orally active leukotriene a4 hydrolase inhibitor with anti-inflammatory activity., 51 (14): [PMID:18588282] [10.1021/jm701575k] |
Source
Source(1):