| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1790599
Max Phase: Preclinical
Molecular Formula: C29H43N5O7
Molecular Weight: 573.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN(O)C=O)NC(=O)[C@H]2CCCN2C1=O
Standard InChI: InChI=1S/C29H43N5O7/c1-4-19(2)25-29(39)34-16-8-10-24(34)28(38)30-22(9-6-5-7-15-33(40)18-35)26(36)31-23(27(37)32-25)17-20-11-13-21(41-3)14-12-20/h11-14,18-19,22-25,40H,4-10,15-17H2,1-3H3,(H,30,38)(H,31,36)(H,32,37)/t19-,22+,23-,24-,25+/m1/s1
Standard InChI Key: HXBBWXNGRCPZMD-AQENTZESSA-N
Associated Targets(non-human)
HD1 Histone deacetylase (38 Activities)
Hdac1 Histone deacetylase 1 (93 Activities)
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Hdac5 Histone deacetylase 5 (5 Activities)
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Hdac6 Histone deacetylase 6 (222 Activities)
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Hdac8 Histone deacetylase 8 (41 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: 573.69 | Molecular Weight (Monoisotopic): 573.3162 | AlogP: 1.15 | #Rotatable Bonds: 12 |
| Polar Surface Area: 157.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.51 | CX Basic pKa: | CX LogP: 1.04 | CX LogD: 1.00 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.13 | Np Likeness Score: 0.95 |
References
| 1. Nishino N, Yoshikawa D, Watanabe LA, Kato T, Jose B, Komatsu Y, Sumida Y, Yoshida M.. (2004) Synthesis and histone deacetylase inhibitory activity of cyclic tetrapeptides containing a retrohydroxamate as zinc ligand., 14 (10): [PMID:15109626] [10.1016/j.bmcl.2004.03.018] |
Source
Source(1):