| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1793989
Max Phase: Preclinical
Molecular Formula: C33H47N5O5
Molecular Weight: 593.77
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
Standard InChI: InChI=1S/C33H47N5O5/c1-4-21(3)29-33(43)38-18-12-11-17-28(38)32(42)35-26(16-8-6-7-13-23(39)5-2)30(40)36-27(31(41)37-29)19-22-20-34-25-15-10-9-14-24(22)25/h9-10,14-15,20-21,26-29,34H,4-8,11-13,16-19H2,1-3H3,(H,35,42)(H,36,40)(H,37,41)/t21-,26-,27-,28+,29-/m0/s1
Standard InChI Key: BHYPIIUJEQHYIP-YWVQAIGBSA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase (6747 Activities)
Associated Targets(non-human)
HD1 Histone deacetylase (38 Activities)
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Plasmodium falciparum (966862 Activities)
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Eimeria tenella (990 Activities)
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 593.77 | Molecular Weight (Monoisotopic): 593.3577 | AlogP: 3.54 | #Rotatable Bonds: 11 |
| Polar Surface Area: 140.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.94 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.30 | Np Likeness Score: 1.03 |
References
| 1. Colletti SL, Myers RW, Darkin-Rattray SJ, Gurnett AM, Dulski PM, Galuska S, Allocco JJ, Ayer MB, Li C, Lim J, Crumley TM, Cannova C, Schmatz DM, Wyvratt MJ, Fisher MH, Meinke PT.. (2001) Broad spectrum antiprotozoal agents that inhibit histone deacetylase: structure-activity relationships of apicidin. Part 2., 11 (2): [PMID:11206439] [10.1016/s0960-894x(00)00605-3] |
Source
Source(1):