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ID: ALA3350772
Max Phase: Preclinical
Molecular Formula: C27H29NO13S
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](N)[C@H](OS(=O)(=O)O)[C@H](C)O1
Standard InChI: InChI=1S/C27H29NO13S/c1-10-26(41-42(35,36)37)14(28)7-17(39-10)40-16-9-27(34,11(2)29)8-13-19(16)25(33)21-20(23(13)31)22(30)12-5-4-6-15(38-3)18(12)24(21)32/h4-6,10,14,16-17,26,31,33-34H,7-9,28H2,1-3H3,(H,35,36,37)/t10-,14+,16-,17-,26+,27-/m0/s1
Standard InChI Key: DLCSTDOMSIBIQJ-JBBADZSPSA-N
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: 0.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 229.21 | Molecular Species: ZWITTERION | HBA: 13 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -2.13 | CX Basic pKa: 8.92 | CX LogP: 1.37 | CX LogD: 1.26 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.19 | Np Likeness Score: 1.78 |
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):