ID: ALA342867
Chembl Id: CHEMBL342867
Cas Number: 114416-27-2
PubChem CID: 5311145
Max Phase: Preclinical
Molecular Formula: C7H15NO
Molecular Weight: 129.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)[C@@H](N)CC(C)C
Standard InChI: InChI=1S/C7H15NO/c1-5(2)4-7(8)6(3)9/h5,7H,4,8H2,1-3H3/t7-/m0/s1
Standard InChI Key: RVCJZAGFTBLSSU-ZETCQYMHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 129.20 | Molecular Weight (Monoisotopic): 129.1154 | AlogP: 0.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.09 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.13 | CX LogP: 1.01 | CX LogD: 0.20 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.62 | Np Likeness Score: 0.70 |
| 1. Ocain TD, Rich DH.. (1992) alpha-Keto amide inhibitors of aminopeptidases., 35 (3): [PMID:1738140] [10.1021/jm00081a005] |
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