ID: ALA2074759
Max Phase: Preclinical
Molecular Formula: C35H40O19
Molecular Weight: 764.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C35H40O19/c1-11-46-9-20-30(50-11)25(38)27(40)34(51-20)52-28-14-7-17-16(48-10-49-17)6-13(14)21(22-15(28)8-47-33(22)43)12-4-18(44-2)29(19(5-12)45-3)53-35-26(39)23(36)24(37)31(54-35)32(41)42/h4-7,11,15,20-28,30-31,34-40H,8-10H2,1-3H3,(H,41,42)/t11-,15+,20-,21-,22+,23+,24+,25-,26-,27-,28-,30-,31+,34+,35-/m1/s1
Standard InChI Key: URCVASXWNJQAEH-HDWVWLDDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 764.69 | Molecular Weight (Monoisotopic): 764.2164 | AlogP: -1.10 | #Rotatable Bonds: 8 |
| Polar Surface Area: 257.05 | Molecular Species: ACID | HBA: 18 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.05 | CX Basic pKa: | CX LogP: -0.79 | CX LogD: -4.26 |
| Aromatic Rings: 2 | Heavy Atoms: 54 | QED Weighted: 0.17 | Np Likeness Score: 1.75 |
| 1. Zelcer N, Saeki T, Reid G, Beijnen JH, Borst P.. (2001) Characterization of drug transport by the human multidrug resistance protein 3 (ABCC3)., 276 (1): [PMID:11581266] [10.1074/jbc.m107041200] |
| 2. Jedlitschky G, Leier I, Buchholz U, Barnouin K, Kurz G, Keppler D.. (1996) Transport of glutathione, glucuronate, and sulfate conjugates by the MRP gene-encoded conjugate export pump., 56 (1): [PMID:8640791] |
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