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ID: ALA2408778
Max Phase: Preclinical
Molecular Formula: C25H24ClN9O2
Molecular Weight: 517.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCC(=O)NO)c1
Standard InChI: InChI=1S/C25H24ClN9O2/c26-18-10-8-16(9-11-18)23-22-24(27)28-15-29-25(22)35(31-23)19-6-4-5-17(13-19)20-14-30-33-34(20)12-3-1-2-7-21(36)32-37/h4-6,8-11,13-15,37H,1-3,7,12H2,(H,32,36)(H2,27,28,29)
Standard InChI Key: SJKCAVNLLOXGJL-UHFFFAOYSA-N
Associated Targets(Human)
SW-620 52400 Activities
Malme-3M 44254 Activities
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HCT-116 91556 Activities
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MDA-MB-231 73002 Activities
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Hs-578T 29457 Activities
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DU-145 51482 Activities
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U-251 51189 Activities
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MCF7 126967 Activities
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KM12 47707 Activities
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Tyrosine-protein kinase HCK 2743 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Histone deacetylase 11 967 Activities
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Histone deacetylase 10 801 Activities
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Histone deacetylase 9 708 Activities
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Histone deacetylase 8 4516 Activities
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Histone deacetylase 3 3654 Activities
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Histone deacetylase 4 2328 Activities
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Histone deacetylase 2 3971 Activities
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Histone deacetylase 1 10854 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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SK-BR-3 5175 Activities
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HMEC 560 Activities
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Histone deacetylase 5 941 Activities
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Histone deacetylase 6 20808 Activities
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Histone deacetylase 7 1047 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: 517.98 | Molecular Weight (Monoisotopic): 517.1741 | AlogP: 4.04 | #Rotatable Bonds: 9 |
| Polar Surface Area: 149.66 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 3.34 | CX LogP: 3.62 | CX LogD: 3.61 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.15 | Np Likeness Score: -1.38 |
References
| 1. Ko KS, Steffey ME, Brandvold KR, Soellner MB.. (2013) Development of a chimeric c-Src kinase and HDAC inhibitor., 4 (8): [PMID:24015327] [10.1021/ml400175d] |
Source
Source(1):