ID: ALA434261
Chembl Id: CHEMBL434261
Cas Number: 130019-22-6
PubChem CID: 3076090
Max Phase: Preclinical
Molecular Formula: C17H15N5O
Molecular Weight: 305.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#CCCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1
Standard InChI: InChI=1S/C17H15N5O/c18-11-4-12-22-20-17(19-21-22)15-7-9-16(10-8-15)23-13-14-5-2-1-3-6-14/h1-3,5-10H,4,12-13H2
Standard InChI Key: FWRQMAVAOSMPTQ-UHFFFAOYSA-N
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| 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 |
| 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: 305.34 | Molecular Weight (Monoisotopic): 305.1277 | AlogP: 2.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: -1.94 |
| 1. Lebreton L, Curet O, Gueddari S, Mazouz F, Bernard S, Burstein C, Milcent R.. (1995) Selective and potent monoamine oxidase type B inhibitors: 2-substituted 5-aryltetrazole derivatives., 38 (24): [PMID:7490728] [10.1021/jm00024a006] |
| 2. Ooms F, Frédérick R, Durant F, Petzer JP, Castagnoli N, Van der Schyf CJ, Wouters J.. (2003) Rational approaches towards reversible inhibition of type B monoamine oxidase. Design and evaluation of a novel 5H-Indeno[1,2-c]pyridazin-5-one derivative., 13 (1): [PMID:12467619] [10.1016/s0960-894x(02)00838-7] |
| 3. Tripathi AC, Upadhyay S, Paliwal S, Saraf SK.. (2018) Privileged scaffolds as MAO inhibitors: Retrospect and prospects., 145 [PMID:29335210] [10.1016/j.ejmech.2018.01.003] |
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