ID: ALA146250
Chembl Id: CHEMBL146250
Cas Number: 390745-19-4
PubChem CID: 9828788
Max Phase: Preclinical
Molecular Formula: C24H38N4O6S2
Molecular Weight: 542.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
Standard InChI: InChI=1S/C24H38N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15(9-7-8-10-35)11-18(29)27-19(13(2)3)23(32)26-17(12-36)22(31)25-16/h6-7,9,13-15,17,19-20,35-36H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1
Standard InChI Key: MEJLVLMAJJRLCR-GCCNXGTGSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 542.72 | Molecular Weight (Monoisotopic): 542.2233 | AlogP: 0.89 | #Rotatable Bonds: 6 |
| Polar Surface Area: 142.70 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.71 | CX Basic pKa: | CX LogP: 1.32 | CX LogD: 1.32 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.13 | Np Likeness Score: 2.15 |
| 1. Miller TA, Witter DJ, Belvedere S.. (2003) Histone deacetylase inhibitors., 46 (24): [PMID:14613312] [10.1021/jm0303094] |
| 2. Wang C, Henkes LM, Doughty LB, He M, Wang D, Meyer-Almes FJ, Cheng YQ.. (2011) Thailandepsins: bacterial products with potent histone deacetylase inhibitory activities and broad-spectrum antiproliferative activities., 74 (10): [PMID:21793558] [10.1021/np200324x] |
| 3. Yao Y, Tu Z, Liao C, Wang Z, Li S, Yao H, Li Z, Jiang S.. (2015) Discovery of Novel Class I Histone Deacetylase Inhibitors with Promising in Vitro and in Vivo Antitumor Activities., 58 (19): [PMID:26331334] [10.1021/acs.jmedchem.5b01044] |
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