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ID: ALA4458544
Max Phase: Preclinical
Molecular Formula: C27H29N3O4
Molecular Weight: 459.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)CCN(Cc2ccc(C(=O)NO)cc2)C(=O)c2cc(C)cc(C)c2)cc1
Standard InChI: InChI=1S/C27H29N3O4/c1-18-4-10-24(11-5-18)28-25(31)12-13-30(27(33)23-15-19(2)14-20(3)16-23)17-21-6-8-22(9-7-21)26(32)29-34/h4-11,14-16,34H,12-13,17H2,1-3H3,(H,28,31)(H,29,32)
Standard InChI Key: BNKSQBVDOVWOLC-UHFFFAOYSA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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CHP-134 (45 Activities)
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IMR-32 (1082 Activities)
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SK-N-AS (237 Activities)
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NB1 (136 Activities)
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G55T2 (24 Activities)
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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 |
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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: 459.55 | Molecular Weight (Monoisotopic): 459.2158 | AlogP: 4.40 | #Rotatable Bonds: 8 |
| Polar Surface Area: 98.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.05 | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 4.52 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: -1.47 |
References
| 1. Reßing N, Marquardt V, Gertzen CGW, Schöler A, Schramm A, Kurz T, Gohlke H, Aigner A, Remke M, Hansen FK.. (2019) Design, synthesis and biological evaluation of β-peptoid-capped HDAC inhibitors with anti-neuroblastoma and anti-glioblastoma activity., 10 (7): [PMID:31391882] [10.1039/C8MD00454D] |
Source
Source(1):