ID: ALA251689
Chembl Id: CHEMBL251689
Cas Number: 57152-56-4
PubChem CID: 3044368
Max Phase: Preclinical
Molecular Formula: C15H21N3O
Molecular Weight: 259.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(N[C@H](C)CCCN)c2ncccc2c1
Standard InChI: InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/t11-/m1/s1
Standard InChI Key: INDBQLZJXZLFIT-LLVKDONJSA-N
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| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 259.35 | Molecular Weight (Monoisotopic): 259.1685 | AlogP: 2.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.17 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.20 | CX LogP: 1.64 | CX LogD: -0.96 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -0.43 |
| 1. Moda TL, Montanari CA, Andricopulo AD.. (2007) Hologram QSAR model for the prediction of human oral bioavailability., 15 (24): [PMID:17870541] [10.1016/j.bmc.2007.08.060] |
| 2. Kaiser M, Mäser P, Tadoori LP, Ioset JR, Brun R.. Antiprotozoal Activity Profiling of Approved Drugs: A Starting Point toward Drug Repositioning, [10.6019/CHEMBL3392926] |
| 3. Soubhye J, Chikh Alard I, Aldib I, Prévost M, Gelbcke M, De Carvalho A, Furtmüller PG, Obinger C, Flemmig J, Tadrent S, Meyer F, Rousseau A, Nève J, Mathieu V, Zouaoui Boudjeltia K, Dufrasne F, Van Antwerpen P.. (2017) Discovery of Novel Potent Reversible and Irreversible Myeloperoxidase Inhibitors Using Virtual Screening Procedure., 60 (15): [PMID:28671460] [10.1021/acs.jmedchem.7b00285] |
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