ID: ALA57509
Chembl Id: CHEMBL57509
PubChem CID: 44300562
Max Phase: Preclinical
Molecular Formula: C9H16BrNO3
Molecular Weight: 266.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCCCCCNC(=O)CBr
Standard InChI: InChI=1S/C9H16BrNO3/c10-7-8(12)11-6-4-2-1-3-5-9(13)14/h1-7H2,(H,11,12)(H,13,14)
Standard InChI Key: OZCKLURBUUZROK-UHFFFAOYSA-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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| 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 |
|---|
| Molecular Weight: 266.13 | Molecular Weight (Monoisotopic): 265.0314 | AlogP: 1.53 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.47 | CX Basic pKa: ┄ | CX LogP: 1.25 | CX LogD: -1.58 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.52 | Np Likeness Score: -0.07 |
| 1. Chen WS, Bohlken DP, Plapp BV.. (1981) Inactivation of liver alcohol dehydrogenases and inhibition of ethanol metabolism by ambivalent active-site-directed reagents., 24 (2): [PMID:7009869] [10.1021/jm00134a012] |
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