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ID: ALA5268555
Max Phase: Preclinical
Molecular Formula: C31H37N7O2
Molecular Weight: 539.68
Associated Items:
Representations
Canonical SMILES: CNC(=O)CCCCC[C@H](NC(=O)Cn1ccc2cc(C#N)ccc21)c1ncc(-c2ccc(CN(C)C)cc2)[nH]1
Standard InChI: InChI=1S/C31H37N7O2/c1-33-29(39)8-6-4-5-7-26(31-34-19-27(36-31)24-12-9-22(10-13-24)20-37(2)3)35-30(40)21-38-16-15-25-17-23(18-32)11-14-28(25)38/h9-17,19,26H,4-8,20-21H2,1-3H3,(H,33,39)(H,34,36)(H,35,40)/t26-/m0/s1
Standard InChI Key: WNBJBSFSPKVIPC-SANMLTNESA-N
Associated Targets(Human)
HDAC3 Tclin Histone deacetylase 3 (3654 Activities)
HDAC1 Tclin Histone deacetylase (6747 Activities)
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HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
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HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
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HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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HDAC4 Tclin Histone deacetylase 4 (2328 Activities)
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HDAC5 Tclin Histone deacetylase 5 (941 Activities)
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HDAC7 Tclin Histone deacetylase 7 (1047 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 539.68 | Molecular Weight (Monoisotopic): 539.3009 | AlogP: 4.52 | #Rotatable Bonds: 13 |
| Polar Surface Area: 118.84 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.43 | CX Basic pKa: 8.74 | CX LogP: 3.20 | CX LogD: 1.83 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.22 | Np Likeness Score: -1.41 |
References
| 1. Bresciani A, Ontoria JM, Biancofiore I, Cellucci A, Ciammaichella A, Di Marco A, Ferrigno F, Francone A, Malancona S, Monteagudo E, Nizi E, Pace P, Ponzi S, Rossetti I, Veneziano M, Summa V, Harper S.. (2019) Improved Selective Class I HDAC and Novel Selective HDAC3 Inhibitors: Beyond Hydroxamic Acids and Benzamides., 10 (4): [PMID:30996783] [10.1021/acsmedchemlett.8b00517] |
Source
Source(1):