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ID: ALA378110
Max Phase: Preclinical
Molecular Formula: C19H21Na2O8P
Molecular Weight: 410.36
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Combretastatin A-4 Disodiumphosphate Ester
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1ccc(C/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+]
Standard InChI: InChI=1S/C19H23O8P.2Na/c1-23-15-9-8-13(10-16(15)27-28(20,21)22)6-5-7-14-11-17(24-2)19(26-4)18(12-14)25-3;;/h5,7-12H,6H2,1-4H3,(H2,20,21,22);;/q;2*+1/p-2/b7-5-;;
Standard InChI Key: OKXZEDRLNTYXJS-MWKZNRQPSA-L
Associated Targets(Human)
HUVEC (11049 Activities)
NCI-H460 (60772 Activities)
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HCT-116 (91556 Activities)
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MeWo (235 Activities)
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MCF7 (126967 Activities)
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MCF7-DOX (137 Activities)
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A2780 (11979 Activities)
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IGROV-1 (47897 Activities)
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Associated Targets(non-human)
BMEC (52 Activities)
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Molecule Features
| 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 |
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: 410.36 | Molecular Weight (Monoisotopic): 410.1131 | AlogP: 3.45 | #Rotatable Bonds: 9 |
| Polar Surface Area: 103.68 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.62 | CX Basic pKa: | CX LogP: 3.09 | CX LogD: -0.15 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: 0.88 |
References
| 1. Simoni D, Romagnoli R, Baruchello R, Rondanin R, Rizzi M, Pavani MG, Alloatti D, Giannini G, Marcellini M, Riccioni T, Castorina M, Guglielmi MB, Bucci F, Carminati P, Pisano C.. (2006) Novel combretastatin analogues endowed with antitumor activity., 49 (11): [PMID:16722633] [10.1021/jm0510732] |
Source
Source(1):