Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA88040
Max Phase: Preclinical
Molecular Formula: C12H14O2
Molecular Weight: 190.24
Molecule Type: Small molecule
Associated Items:
ID: ALA88040
Max Phase: Preclinical
Molecular Formula: C12H14O2
Molecular Weight: 190.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1OCCCC1Cc1ccccc1
Standard InChI: InChI=1S/C12H14O2/c13-12-11(7-4-8-14-12)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
Standard InChI Key: DXIRQOVFAJNOLL-UHFFFAOYSA-N
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 |
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Molecular Weight: 190.24 | Molecular Weight (Monoisotopic): 190.0994 | AlogP: 2.18 | #Rotatable Bonds: 2 |
Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.72 | CX LogD: 2.72 |
Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.67 | Np Likeness Score: 0.79 |
1. Ohba T, Ikeda E, Tsuchiya N, Nishimura K, Takei H. (1996) Mechanism-based inactivation of serine proteases by dichlorocyclopropane fused lactone derivatives, 6 (22): [10.1016/S0960-894X(96)00474-X] |
Source(1):