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ID: ALA518873
Max Phase: Preclinical
Molecular Formula: C36H52O2
Molecular Weight: 516.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC1(C)C=Cc2cc(O)ccc2O1
Standard InChI: InChI=1S/C36H52O2/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-25-36(7)26-24-33-27-34(37)22-23-35(33)38-36/h13,15,17,19,21-24,26-27,37H,8-12,14,16,18,20,25H2,1-7H3/b29-15+,30-17+,31-19+,32-21+
Standard InChI Key: JQXMMXXPDOPBFR-CPIHRASZSA-N
Associated Targets(Human)
ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)
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TACR3 Tchem Neurokinin 3 receptor (1696 Activities)
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VIP Tbio VIP peptides (5 Activities)
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Associated Targets(non-human)
Npy1r Neuropeptide Y receptor type 1 (8 Activities)
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pol Human immunodeficiency virus type 1 integrase (9041 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: 516.81 | Molecular Weight (Monoisotopic): 516.3967 | AlogP: 11.21 | #Rotatable Bonds: 15 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.84 | CX Basic pKa: | CX LogP: 10.95 | CX LogD: 10.95 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.23 | Np Likeness Score: 1.86 |
References
| 1. Bifulco G, Bruno I, Minale L, Riccio R, Debitus C, Bourdy G, Vassas A, Lavayre J. (1995) Bioactive Prenylhydroquinone Sulfates and a Novel C 31 Furanoterpene Alcohol Sulfate from the Marine Sponge, Ircinia Sp. , 58 (9): [10.1021/np50123a017] |
Source
Source(1):