ID: ALA2346911
Chembl Id: CHEMBL2346911
Cas Number: 118584-19-3
PubChem CID: 13965525
Max Phase: Preclinical
Molecular Formula: C19H22O4
Molecular Weight: 314.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
Standard InChI: InChI=1S/C19H22O4/c1-13(2)17(20)8-4-14(3)10-11-22-16-7-5-15-6-9-19(21)23-18(15)12-16/h5-7,9-10,12,17,20H,1,4,8,11H2,2-3H3/b14-10+/t17-/m1/s1
Standard InChI Key: OWAQHJLCKMIPKB-IDKBZEPQSA-N
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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: 314.38 | Molecular Weight (Monoisotopic): 314.1518 | AlogP: 3.84 | #Rotatable Bonds: 7 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: 1.82 |
| 1. Li J, Mahdi F, Du L, Jekabsons MB, Zhou YD, Nagle DG.. (2013) Semisynthetic studies identify mitochondria poisons from botanical dietary supplements--geranyloxycoumarins from Aegle marmelos., 21 (7): [PMID:23434131] [10.1016/j.bmc.2013.01.048] |
| 2. Patil PO, Bari SB, Firke SD, Deshmukh PK, Donda ST, Patil DA.. (2013) A comprehensive review on synthesis and designing aspects of coumarin derivatives as monoamine oxidase inhibitors for depression and Alzheimer's disease., 21 (9): [PMID:23517722] [10.1016/j.bmc.2013.02.017] |
| 3. Lee HW, Ryu HW, Kang MG, Park D, Oh SR, Kim H.. (2016) Potent selective monoamine oxidase B inhibition by maackiain, a pterocarpan from the roots of Sophora flavescens., 26 (19): [PMID:27575476] [10.1016/j.bmcl.2016.08.044] |
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