3-Chloroprop-2-enyl 2-(2-oxoazepan-1-yl)acetate
ID: ALA4800205
Chembl Id: CHEMBL4800205
PubChem CID: 91941938
Max Phase: Preclinical
Molecular Formula: C11H16ClNO3
Molecular Weight: 245.71
Molecule Type: Unknown
Associated Items:
ID: ALA4800205
Chembl Id: CHEMBL4800205
PubChem CID: 91941938
Max Phase: Preclinical
Molecular Formula: C11H16ClNO3
Molecular Weight: 245.71
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(CN1CCCCCC1=O)OCC=CCl
Standard InChI: InChI=1S/C11H16ClNO3/c12-6-4-8-16-11(15)9-13-7-3-1-2-5-10(13)14/h4,6H,1-3,5,7-9H2
Standard InChI Key: HMTJQDVNIWVMHS-UHFFFAOYSA-N
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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: 245.71 | Molecular Weight (Monoisotopic): 245.0819 | AlogP: 1.68 | #Rotatable Bonds: 4 |
Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.21 | CX LogD: 1.21 |
Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.71 | Np Likeness Score: -0.70 |
1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):