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ID: ALA4285223
Max Phase: Preclinical
Molecular Formula: C29H36N6O3
Molecular Weight: 516.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1)NO
Standard InChI: InChI=1S/C29H36N6O3/c36-27(8-4-1-2-5-9-28(37)34-38)31-23-12-10-22(11-13-23)26-18-19-30-29(33-26)32-24-14-16-25(17-15-24)35-20-6-3-7-21-35/h10-19,38H,1-9,20-21H2,(H,31,36)(H,34,37)(H,30,32,33)
Standard InChI Key: FBOSGXMDCDWJBK-UHFFFAOYSA-N
Associated Targets(Human)
JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
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HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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HCT-116 (91556 Activities)
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MDA-MB-231 (73002 Activities)
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MCF7 (126967 Activities)
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PC-3 (62116 Activities)
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Associated Targets(non-human)
TAMH (37 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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
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Properties
| Molecular Weight: 516.65 | Molecular Weight (Monoisotopic): 516.2849 | AlogP: 5.66 | #Rotatable Bonds: 12 |
| Polar Surface Area: 119.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 6.40 | CX LogP: 5.19 | CX LogD: 5.14 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.14 | Np Likeness Score: -1.11 |
References
| 1. Chu-Farseeva YY, Mustafa N, Poulsen A, Tan EC, Yen JJY, Chng WJ, Dymock BW.. (2018) Design and synthesis of potent dual inhibitors of JAK2 and HDAC based on fusing the pharmacophores of XL019 and vorinostat., 158 [PMID:30243158] [10.1016/j.ejmech.2018.09.024] |
Source
Source(1):