ID: ALA5196960
Chembl Id: CHEMBL5196960
PubChem CID: 168288470
Max Phase: Preclinical
Molecular Formula: C26H48N10O7S
Molecular Weight: 644.80
Associated Items:
Canonical SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(C)=O)C(N)=O
Standard InChI: InChI=1S/C26H48N10O7S/c1-16(37)30-12-5-3-8-18(22(27)41)35-24(43)20(9-4-6-13-32-26(44)33-15-11-21(39)40)36-23(42)19(34-17(2)38)10-7-14-31-25(28)29/h18-20H,3-15H2,1-2H3,(H2,27,41)(H,30,37)(H,34,38)(H,35,43)(H,36,42)(H,39,40)(H4,28,29,31)(H2,32,33,44)/t18-,19?,20-/m0/s1
Standard InChI Key: QQYQWKYLFPZSRX-WMEOFMBSSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 644.80 | Molecular Weight (Monoisotopic): 644.3428 | AlogP: -2.38 | #Rotatable Bonds: 23 |
| Polar Surface Area: 282.75 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 11 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.77 | CX Basic pKa: 11.80 | CX LogP: -5.33 | CX LogD: -5.33 |
| Aromatic Rings: ┄ | Heavy Atoms: 44 | QED Weighted: 0.02 | Np Likeness Score: -0.12 |
| 1. Fiorentino F, Castiello C, Mai A, Rotili D.. (2022) Therapeutic Potential and Activity Modulation of the Protein Lysine Deacylase Sirtuin 5., 65 (14.0): [PMID:35802779] [10.1021/acs.jmedchem.2c00687] |
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