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ID: ALA4562808
Max Phase: Preclinical
Molecular Formula: C27H29N3O6
Molecular Weight: 491.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)cc(C(=O)N(CCC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)c1
Standard InChI: InChI=1S/C27H29N3O6/c1-35-23-14-22(15-24(16-23)36-2)27(33)30(18-20-8-10-21(11-9-20)26(32)29-34)13-12-25(31)28-17-19-6-4-3-5-7-19/h3-11,14-16,34H,12-13,17-18H2,1-2H3,(H,28,31)(H,29,32)
Standard InChI Key: QTZAWOHWWBCUIO-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: 491.54 | Molecular Weight (Monoisotopic): 491.2056 | AlogP: 3.17 | #Rotatable Bonds: 11 |
| Polar Surface Area: 117.20 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.05 | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.37 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -1.20 |
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):