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ID: ALA4798823
Max Phase: Preclinical
Molecular Formula: C46H66N6O8S
Molecular Weight: 863.13
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)Nc1ccccc1
Standard InChI: InChI=1S/C46H66N6O8S/c1-2-3-4-5-6-7-8-9-10-11-15-24-41(61)48-28-17-16-22-37(43(55)49-34-19-13-12-14-20-34)50-40(54)27-30-59-32-33-60-31-29-47-36-23-18-21-35-42(36)46(58)52(45(35)57)38-25-26-39(53)51-44(38)56/h12-14,18-21,23,37-38,47H,2-11,15-17,22,24-33H2,1H3,(H,48,61)(H,49,55)(H,50,54)(H,51,53,56)/t37-,38?/m0/s1
Standard InChI Key: GIYJZXALTTVTFT-AIQPRDSRSA-N
Associated Targets(Human)
SIRT1 Tchem NAD-dependent deacetylase sirtuin 1 (3505 Activities)
SIRT2 Tchem NAD-dependent deacetylase sirtuin 2 (3979 Activities)
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SIRT3 Tchem NAD-dependent deacetylase sirtuin 3 (1285 Activities)
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SIRT5 Tchem NAD-dependent protein deacylase sirtuin-5, mitochondrial (1056 Activities)
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SIRT6 Tchem NAD-dependent protein deacetylase sirtuin-6 (671 Activities)
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SIRT1 Tchem Cereblon/NAD-dependent protein deacetylase sirtuin-1 (7 Activities)
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SIRT2 Tchem Cereblon/NAD-dependent protein deacetylase sirtuin-2 (35 Activities)
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SIRT3 Tchem Cereblon/SIRT3 (6 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 863.13 | Molecular Weight (Monoisotopic): 862.4663 | AlogP: 6.83 | #Rotatable Bonds: 31 |
| Polar Surface Area: 184.27 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.52 | CX Basic pKa: 1.26 | CX LogP: 6.82 | CX LogD: 6.82 |
| Aromatic Rings: 2 | Heavy Atoms: 61 | QED Weighted: 0.03 | Np Likeness Score: -0.58 |
References
| 1. Hong JY,Jing H,Price IR,Cao J,Bai JJ,Lin H. (2020) Simultaneous Inhibition of SIRT2 Deacetylase and Defatty-Acylase Activities via a PROTAC Strategy., 11 (11): [PMID:33214845] [10.1021/acsmedchemlett.0c00423] |
Source
Source(1):