ID: ALA3039223
Chembl Id: CHEMBL3039223
PubChem CID: 5702197
Max Phase: Preclinical
Molecular Formula: C10H14O2
Molecular Weight: 166.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C)[C@H]1CC=C(C(=O)O)CC1
Standard InChI: InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m0/s1
Standard InChI Key: CDSMSBUVCWHORP-QMMMGPOBSA-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: Yes | 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: 166.22 | Molecular Weight (Monoisotopic): 166.0994 | AlogP: 2.37 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.79 | CX Basic pKa: ┄ | CX LogP: 2.41 | CX LogD: -0.15 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.64 | Np Likeness Score: 2.05 |
| 1. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP.. (2013) Structure-based identification of OATP1B1/3 inhibitors., 83 (6): [PMID:23571415] [10.1124/mol.112.084152] |
| 2. (2016) Compositions and methods relating to inhibiting serine hyrdoxymethyltransferase 2 activity, |
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