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ID: ALA3288034
Max Phase: Preclinical
Molecular Formula: C19H14N4O5S
Molecular Weight: 410.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)c2cc(S(=O)(=O)Nc3ccc(Oc4cccnc4)cc3)ccc2[nH]1
Standard InChI: InChI=1S/C19H14N4O5S/c24-18-16-10-15(7-8-17(16)21-19(25)22-18)29(26,27)23-12-3-5-13(6-4-12)28-14-2-1-9-20-11-14/h1-11,23H,(H2,21,22,24,25)
Standard InChI Key: CNILPKOOBRBNEQ-UHFFFAOYSA-N
Associated Targets(Human)
SIRT6 Tchem NAD-dependent protein deacetylase sirtuin-6 (671 Activities)
SIRT1 Tchem NAD-dependent deacetylase sirtuin 1 (3505 Activities)
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SIRT2 Tchem NAD-dependent deacetylase sirtuin 2 (3979 Activities)
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BXPC-3 (2997 Activities)
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PBMC (10003 Activities)
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HEK293 (82097 Activities)
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CAPAN-1 (772 Activities)
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Associated Targets(non-human)
L6 (7924 Activities)
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Sirt6 Protein Sirt6 (8 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: 410.41 | Molecular Weight (Monoisotopic): 410.0685 | AlogP: 2.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 134.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.92 | CX Basic pKa: 4.61 | CX LogP: 2.17 | CX LogD: 2.06 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -1.64 |
References
| 1. Parenti MD, Grozio A, Bauer I, Galeno L, Damonte P, Millo E, Sociali G, Franceschi C, Ballestrero A, Bruzzone S, Del Rio A, Nencioni A.. (2014) Discovery of novel and selective SIRT6 inhibitors., 57 (11): [PMID:24785705] [10.1021/jm500487d] |
| 2. Sociali G, Galeno L, Parenti MD, Grozio A, Bauer I, Passalacqua M, Boero S, Donadini A, Millo E, Bellotti M, Sturla L, Damonte P, Puddu A, Ferroni C, Varchi G, Franceschi C, Ballestrero A, Poggi A, Bruzzone S, Nencioni A, Del Rio A.. (2015) Quinazolinedione SIRT6 inhibitors sensitize cancer cells to chemotherapeutics., 102 [PMID:26310895] [10.1016/j.ejmech.2015.08.024] |
Source
Source(1):