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ID: ALA4745240
Max Phase: Preclinical
Molecular Formula: C25H20Cl2N6O3
Molecular Weight: 523.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ccccc1NC(=O)Cc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
Standard InChI: InChI=1S/C25H20Cl2N6O3/c26-16-4-3-5-17(27)22(16)24(35)32-20-13-29-33-23(20)25(36)30-15-10-8-14(9-11-15)12-21(34)31-19-7-2-1-6-18(19)28/h1-11,13H,12,28H2,(H,29,33)(H,30,36)(H,31,34)(H,32,35)
Standard InChI Key: DYZDPPLEIVDWAH-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
NCI-H460 60772 Activities
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Histone deacetylase 1 10854 Activities
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CDK2/Cyclin A2 2260 Activities
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A-375 9258 Activities
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HeLa 62764 Activities
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SMMC-7721 5516 Activities
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Histone deacetylase 2 3971 Activities
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Histone deacetylase 3/NCoR1 102 Activities
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Histone deacetylase 6 20808 Activities
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Histone deacetylase 8 4516 Activities
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CDK1/Cyclin A 118 Activities
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Cyclin-dependent kinase 4/cyclin D1 2340 Activities
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CDK6/cyclin D3 897 Activities
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Cyclin-dependent kinase 7/ cyclin H 714 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Histone deacetylase 6747 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: 523.38 | Molecular Weight (Monoisotopic): 522.0974 | AlogP: 4.98 | #Rotatable Bonds: 7 |
| Polar Surface Area: 142.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.30 | CX Basic pKa: 3.34 | CX LogP: 4.30 | CX LogD: 4.29 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.22 | Np Likeness Score: -1.52 |
References
| 1. Cheng C,Yun F,Ullah S,Yuan Q. (2020) Discovery of novel cyclin-dependent kinase (CDK) and histone deacetylase (HDAC) dual inhibitors with potent in vitro and in vivo anticancer activity., 189 [PMID:31991336] [10.1016/j.ejmech.2020.112073] |
Source
Source(1):