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ID: ALA450636
Max Phase: Preclinical
Molecular Formula: C27H24O18
Molecular Weight: 636.47
Molecule Type: Small molecule
Associated Items:
ID: ALA450636
Max Phase: Preclinical
Molecular Formula: C27H24O18
Molecular Weight: 636.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-23(44-25(40)9-3-13(30)19(35)14(31)4-9)21(37)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23-,27+/m1/s1
Standard InChI Key: SUAXOYITDJNGFM-BTPAJHBMSA-N
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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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 636.47 | Molecular Weight (Monoisotopic): 636.0963 | AlogP: -0.28 | #Rotatable Bonds: 7 |
Polar Surface Area: 310.66 | Molecular Species: NEUTRAL | HBA: 18 | HBD: 11 |
#RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 7.67 | CX Basic pKa: | CX LogP: 1.82 | CX LogD: 1.59 |
Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.09 | Np Likeness Score: 1.10 |
1. Kashiwada Y, Nonaka G, Nishioka I, Chang JJ, Lee KH.. (1992) Antitumor agents, 129. Tannins and related compounds as selective cytotoxic agents., 55 (8): [PMID:1431932] [10.1021/np50086a002] |
2. Al Zahrani NA, El-Shishtawy RM, Asiri AM.. (2020) Recent developments of gallic acid derivatives and their hybrids in medicinal chemistry: A review., 204 [PMID:32731188] [10.1016/j.ejmech.2020.112609] |
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