ID: ALA3935880
Chembl Id: CHEMBL3935880
Cas Number: 918872-02-3
PubChem CID: 16005268
Max Phase: Preclinical
Molecular Formula: C14H19N3O
Molecular Weight: 245.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCC#CCC(N)C(=O)NCCc1ccccc1
Standard InChI: InChI=1S/C14H19N3O/c15-10-5-4-8-13(16)14(18)17-11-9-12-6-2-1-3-7-12/h1-3,6-7,13H,8-11,15-16H2,(H,17,18)
Standard InChI Key: NRUPVSGBQHKOBB-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: 245.33 | Molecular Weight (Monoisotopic): 245.1528 | AlogP: 0.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.14 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.96 | CX LogP: 0.46 | CX LogD: -1.79 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: -0.11 |
| 1. (2015) Amine oxidase inhibitors, |
Source(1):
