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ID: ALA562498
Max Phase: Preclinical
Molecular Formula: C16H16O4
Molecular Weight: 272.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1O)CCc1cc(O)cc(OC)c1-2
Standard InChI: InChI=1S/C16H16O4/c1-19-14-8-12-9(6-13(14)18)3-4-10-5-11(17)7-15(20-2)16(10)12/h5-8,17-18H,3-4H2,1-2H3
Standard InChI Key: BHEGXSNCDUBUFA-UHFFFAOYSA-N
Associated Targets(Human)
A549 (127892 Activities)
PC-3 (62116 Activities)
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DU-145 (51482 Activities)
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HCT-8 (3484 Activities)
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MCF7 (126967 Activities)
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KB (17409 Activities)
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HaCaT (4069 Activities)
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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
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Associated Targets(non-human)
BV-2 (3710 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 272.30 | Molecular Weight (Monoisotopic): 272.1049 | AlogP: 2.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.43 | CX Basic pKa: | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.88 | Np Likeness Score: 1.61 |
References
| 1. Lee CL, Chang FR, Yen MH, Yu D, Liu YN, Bastow KF, Morris-Natschke SL, Wu YC, Lee KH.. (2009) Cytotoxic phenanthrenequinones and 9,10-dihydrophenanthrenes from Calanthe arisanensis., 72 (2): [PMID:19193043] [10.1021/np800622a] |
| 2. Tóth B, Hohmann J, Vasas A.. (2018) Phenanthrenes: A Promising Group of Plant Secondary Metabolites., 81 (3.0): [PMID:29280630] [10.1021/acs.jnatprod.7b00619] |
Source
Source(1):