ID: ALA45704
Chembl Id: CHEMBL45704
PubChem CID: 10725554
Max Phase: Preclinical
Molecular Formula: C9H15NO
Molecular Weight: 153.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=CN(C1CCCC1)C1CC1
Standard InChI: InChI=1S/C9H15NO/c11-7-10(9-5-6-9)8-3-1-2-4-8/h7-9H,1-6H2
Standard InChI Key: PZZNRAXQKZJBKK-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: 153.22 | Molecular Weight (Monoisotopic): 153.1154 | AlogP: 1.55 | #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: 1.19 | CX LogD: 1.19 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.56 | Np Likeness Score: -0.38 |
| 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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