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ID: ALA1077033
Max Phase: Preclinical
Molecular Formula: C41H56O8
Molecular Weight: 676.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCCCCCCCC)c(OC)c2)cc1OC
Standard InChI: InChI=1S/C41H56O8/c1-5-7-9-11-13-15-17-19-40(44)48-36-27-23-32(29-38(36)46-3)21-25-34(42)31-35(43)26-22-33-24-28-37(39(30-33)47-4)49-41(45)20-18-16-14-12-10-8-6-2/h21-30H,5-20,31H2,1-4H3/b25-21+,26-22+
Standard InChI Key: ORQPYPZOTHSPAT-CDTUYSNOSA-N
Associated Targets(Human)
HeLa 62764 Activities
HEL 6614 Activities
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MT4 17854 Activities
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Associated Targets(non-human)
Coxsackievirus B4 2249 Activities
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Punta Toro virus 1491 Activities
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Feline coronavirus 624 Activities
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Felid alphaherpesvirus 1 460 Activities
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Influenza A virus 11224 Activities
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Influenza B virus 2113 Activities
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Vero 26788 Activities
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MDCK 10148 Activities
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Human immunodeficiency virus 1 70413 Activities
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Human immunodeficiency virus 2 5592 Activities
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Streptococcus viridans 303 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Proteus mirabilis 3894 Activities
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Vesicular stomatitis virus 4460 Activities
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Respiratory syncytial virus 3434 Activities
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Human alphaherpesvirus 1 11089 Activities
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Human alphaherpesvirus 2 4932 Activities
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Vaccinia virus 4609 Activities
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Human respirovirus 3 1674 Activities
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Mammalian orthoreovirus 1 1523 Activities
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Sindbis virus 1599 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
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Properties
| Molecular Weight: 676.89 | Molecular Weight (Monoisotopic): 676.3975 | AlogP: 10.05 | #Rotatable Bonds: 26 |
| Polar Surface Area: 105.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.63 | CX Basic pKa: | CX LogP: 11.57 | CX LogD: 11.57 |
| Aromatic Rings: 2 | Heavy Atoms: 49 | QED Weighted: 0.03 | Np Likeness Score: 0.32 |
References
| 1. Singh RK, Rai D, Yadav D, Bhargava A, Balzarini J, De Clercq E.. (2010) Synthesis, antibacterial and antiviral properties of curcumin bioconjugates bearing dipeptide, fatty acids and folic acid., 45 (3): [PMID:20034711] [10.1016/j.ejmech.2009.12.002] |
Source
Source(1):