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ID: ALA445013
Max Phase: Preclinical
Molecular Formula: C41H60O2
Molecular Weight: 584.93
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/CC/C(C)=C/CCC1(C)C=Cc2cc(O)ccc2O1
Standard InChI: InChI=1S/C41H60O2/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-29-41(8)30-28-38-31-39(42)26-27-40(38)43-41/h15,17,19,21,23,25-28,30-31,42H,9-14,16,18,20,22,24,29H2,1-8H3/b33-17+,34-19+,35-21+,36-23+,37-25+
Standard InChI Key: BSRYVEQASLQNQS-ORVUTDPQSA-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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Gambusia affinis (76 Activities)
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Artemia salina (1320 Activities)
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Bacillus subtilis (32866 Activities)
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Micrococcus luteus (7463 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Escherichia coli (133304 Activities)
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Candida albicans (78123 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: 584.93 | Molecular Weight (Monoisotopic): 584.4593 | AlogP: 12.94 | #Rotatable Bonds: 18 |
| 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: 12.61 | CX LogD: 12.60 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.17 | Np Likeness Score: 1.64 |
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] |
| 2. de Rosa S, Crispino A, de Giulio A, Iodice C, Milone A. (1995) Sulfated Polyprenylhydroquinones from the Sponge Ircinia spinosula, 58 (9): [10.1021/np50123a018] |
Source
Source(1):