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ID: ALA39530
Max Phase: Preclinical
Molecular Formula: C21H20O14
Molecular Weight: 496.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O[C@H]1[C@H](O)C[C@](OC(=O)c2cc(O)c(O)c(O)c2)(C(=O)O)C[C@H]1O)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)28)18(30)34-17-13(26)5-21(20(32)33,6-14(17)27)35-19(31)8-3-11(24)16(29)12(25)4-8/h1-4,13-14,17,22-29H,5-6H2,(H,32,33)/t13-,14-,17-,21+/m1/s1
Standard InChI Key: UTNZIIOILCFURH-YQMRLJPGSA-N
Associated Targets(Human)
Protein kinase C (PKC) 1010 Activities
Protein kinase C, PKC; classical/novel 71 Activities
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Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
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Human immunodeficiency virus type 1 reverse transcriptase 18245 Activities
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Molecule Features
| 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 |
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: 496.38 | Molecular Weight (Monoisotopic): 496.0853 | AlogP: -0.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 251.74 | Molecular Species: ACID | HBA: 13 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.62 | CX Basic pKa: | CX LogP: 0.47 | CX LogD: -3.19 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.19 | Np Likeness Score: 1.39 |
References
| 1. Kilkuskie RE, Kashiwada Y, Nonaka G, Nishioka I, Bodner AJ, Cheng Y, Lee K. (1992) HIV and reverse transcriptase inhibition by tannins, 2 (12): [10.1016/S0960-894X(00)80422-9] |
| 2. Kashiwada Y, Nonaka G, Nishioka I, Ballas LM, Jiang JB, Janzen WP, Lee K. (1992) Tannins as selective inhibitors of protein kinase C, 2 (3): [10.1016/S0960-894X(01)81072-6] |
Source
Source(1):