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ID: ALA4762508
Max Phase: Preclinical
Molecular Formula: C50H74N6O10S
Molecular Weight: 951.24
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)Nc1ccccc1
Standard InChI: InChI=1S/C50H74N6O10S/c1-2-3-4-5-6-7-8-9-10-11-15-24-45(67)52-28-17-16-22-41(47(59)53-38-19-13-12-14-20-38)54-44(58)27-30-63-32-34-65-36-37-66-35-33-64-31-29-51-40-23-18-21-39-46(40)50(62)56(49(39)61)42-25-26-43(57)55-48(42)60/h12-14,18-21,23,41-42,51H,2-11,15-17,22,24-37H2,1H3,(H,52,67)(H,53,59)(H,54,58)(H,55,57,60)/t41-,42?/m0/s1
Standard InChI Key: CYVGGMWMJPYYNF-DYJLHVNUSA-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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MCF7 (126967 Activities)
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MDA-MB-231 (73002 Activities)
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SIRT5 Tchem Cereblon/SIRT5 (1 Activities)
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SIRT6 Tchem Cereblon/SIRT6 (1 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: 951.24 | Molecular Weight (Monoisotopic): 950.5187 | AlogP: 6.87 | #Rotatable Bonds: 37 |
| Polar Surface Area: 202.73 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 5 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.51 | CX Basic pKa: 1.29 | CX LogP: 6.73 | CX LogD: 6.73 |
| Aromatic Rings: 2 | Heavy Atoms: 67 | QED Weighted: 0.03 | Np Likeness Score: -0.53 |
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):