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ID: ALA3350773
Max Phase: Preclinical
Molecular Formula: C27H28NNaO13S
Molecular Weight: 607.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](NS(=O)(=O)[O-])[C@H](O)[C@H](C)O1.[Na+]
Standard InChI: InChI=1S/C27H29NO13S.Na/c1-10-22(30)14(28-42(36,37)38)7-17(40-10)41-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(39-3)18(12)25(21)33;/h4-6,10,14,16-17,22,28,30,32,34-35H,7-9H2,1-3H3,(H,36,37,38);/q;+1/p-1/t10-,14+,16-,17-,22+,27-;/m0./s1
Standard InChI Key: UYMYAGAMRUZGKI-WLAZPUTRSA-M
Associated Targets(Human)
A204 242 Activities
MCF7 126967 Activities
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T-24 2342 Activities
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WiDr 1835 Activities
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IGR-37 cell line 15 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: 607.59 | Molecular Weight (Monoisotopic): 607.1360 | AlogP: 0.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 226.22 | Molecular Species: ACID | HBA: 12 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -1.52 | CX Basic pKa: | CX LogP: 0.28 | CX LogD: -0.72 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.17 | Np Likeness Score: 1.44 |
References
| 1. Leenders RG, Scheeren HW, Houba PH, Boven E, Haisma HJ. (1995) Synthesis and evaluation of novel daunomycin-phosphate-sulfate --glucuronide and --glucoside prodrugs for application in adept, 5 (24): [10.1016/0960-894X(95)00523-3] |
Source
Source(1):