ID: ALA3926938
Chembl Id: CHEMBL3926938
PubChem CID: 121225817
Max Phase: Preclinical
Molecular Formula: C9H17N3O
Molecular Weight: 183.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCNC(=O)C(N)CC#CCN
Standard InChI: InChI=1S/C9H17N3O/c1-2-7-12-9(13)8(11)5-3-4-6-10/h8H,2,5-7,10-11H2,1H3,(H,12,13)
Standard InChI Key: BCNLZBDXHZIZEB-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: 183.25 | Molecular Weight (Monoisotopic): 183.1372 | AlogP: -0.81 | #Rotatable Bonds: 4 |
| 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: -0.67 | CX LogD: -2.92 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.50 | Np Likeness Score: -0.16 |
| 1. (2015) Amine oxidase inhibitors, |
Source(1):
