ID: ALA487612
Chembl Id: CHEMBL487612
Cas Number: 116518-75-3
PubChem CID: 146633
Max Phase: Preclinical
Molecular Formula: C16H18O4
Molecular Weight: 274.32
Molecule Type: Small molecule
Associated Items:
Synonyms: Combretastatin B-4 | Combretastatin B-4|4-[2-(3,5-dimethoxyphenyl)ethyl]benzene-1,2-diol|116518-75-3|1,2-Benzenediol, 4-(2-(3,5-dimethoxyphenyl)ethyl)-|Combretastatin B4|CHEMBL487612|DTXSID50151415|FT-0756829
Canonical SMILES: COc1cc(CCc2ccc(O)c(O)c2)cc(OC)c1
Standard InChI: InChI=1S/C16H18O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h5-10,17-18H,3-4H2,1-2H3
Standard InChI Key: PBRZRNRAYCSTKB-UHFFFAOYSA-N
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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: 274.32 | Molecular Weight (Monoisotopic): 274.1205 | AlogP: 2.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.50 | CX Basic pKa: ┄ | CX LogP: 3.59 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: 0.55 |
| 1. Pettit GR, Singh SB, Schmidt JM, Niven ML, Hamel E, Lin CM.. (1988) Isolation, structure, synthesis, and antimitotic properties of combretastatins B-3 and B-4 from Combretum caffrum., 51 (3): [PMID:3404149] [10.1021/np50057a011] |
| 2. He L, Su Q, Bai L, Li M, Liu J, Liu X, Zhang C, Jiang Z, He J, Shi J, Huang S, Guo L.. (2020) Recent research progress on natural small molecule bibenzyls and its derivatives in Dendrobium species., 204 [PMID:32711292] [10.1016/j.ejmech.2020.112530] |
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