| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2396902
Max Phase: Preclinical
Molecular Formula: C69H90N24O14
Molecular Weight: 1479.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)CCNC(=O)CCNC(=O)CCCCCCC(=O)NO)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
Standard InChI: InChI=1S/C69H90N24O14/c1-85(2)26-16-23-73-63(100)48-28-42(34-87(48)4)75-65(102)50-30-44(36-89(50)6)77-66(103)51-31-45(37-90(51)7)78-68(105)60-82-53(39-92(60)9)80-57(96)19-15-22-72-62(99)47-27-41(33-86(47)3)74-64(101)49-29-43(35-88(49)5)76-67(104)52-32-46(38-91(52)8)79-69(106)61-83-54(40-93(61)10)81-58(97)21-25-71-56(95)20-24-70-55(94)17-13-11-12-14-18-59(98)84-107/h27-40,107H,11-26H2,1-10H3,(H,70,94)(H,71,95)(H,72,99)(H,73,100)(H,74,101)(H,75,102)(H,76,104)(H,77,103)(H,78,105)(H,79,106)(H,80,96)(H,81,97)(H,84,98)
Standard InChI Key: INEHQGMIZDVJBY-UHFFFAOYSA-N
Associated Targets(Human)
HDAC8 Tclin Histone deacetylase 8 (4516 Activities)
HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Hdac8 Histone deacetylase 8 (41 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MEF (1005 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 1479.63 | Molecular Weight (Monoisotopic): 1478.7068 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Saha A, Pandian GN, Sato S, Taniguchi J, Hashiya K, Bando T, Sugiyama H.. (2013) Synthesis and biological evaluation of a targeted DNA-binding transcriptional activator with HDAC8 inhibitory activity., 21 (14): [PMID:23719282] [10.1016/j.bmc.2013.05.002] |
Source
Source(1):