ID: ALA45526
Chembl Id: CHEMBL45526
Cas Number: 68172-49-6
PubChem CID: 10773210
Max Phase: Preclinical
Molecular Formula: C9H17NO
Molecular Weight: 155.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(C=O)C1CCCCC1
Standard InChI: InChI=1S/C9H17NO/c1-2-10(8-11)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3
Standard InChI Key: BNTVUXYRPWLPFG-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: 155.24 | Molecular Weight (Monoisotopic): 155.1310 | AlogP: 1.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.52 | CX LogD: 1.52 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.57 | Np Likeness Score: -0.34 |
| 1. Schindler JF, Berst KB, Plapp BV.. (1998) Inhibition of human alcohol dehydrogenases by formamides., 41 (10): [PMID:9572895] [10.1021/jm9707380] |
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