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ID: ALA4754873
Max Phase: Preclinical
Molecular Formula: C30H33ClN6O2
Molecular Weight: 545.09
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
Standard InChI: InChI=1S/C30H33ClN6O2/c1-37(2)16-6-11-28(38)34-20-12-14-22(15-13-20)39-23-8-5-7-21(17-23)35-30-33-19-26(31)29(36-30)25-18-32-27-10-4-3-9-24(25)27/h3-4,6,9-15,18-19,21,23,32H,5,7-8,16-17H2,1-2H3,(H,34,38)(H,33,35,36)/b11-6+/t21-,23-/m1/s1
Standard InChI Key: DMUSMYYDKCXFKR-MRJIRHQNSA-N
Associated Targets(Human)
Cyclin-dependent kinase 12/13 66 Activities
Cyclin-dependent kinase 7 1512 Activities
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Cyclin-dependent kinase 12 438 Activities
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Jurkat 10389 Activities
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CDK2/Cyclin A2 2260 Activities
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CDK7/Cyclin H/MNAT1 693 Activities
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CDK9/cyclin T1 2643 Activities
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Cyclin-dependent kinase 7/ cyclin H 714 Activities
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CDK12/Cyclin K 892 Activities
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Cyclin-dependent kinase 13/Cyclin-K 53 Activities
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Cyclin-K 4 Activities
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DNA-dependent protein kinase 1929 Activities
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Ribosomal protein S6 kinase alpha 3 4284 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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Ribosomal protein S6 kinase alpha 2 2184 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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STE20-related kinase adapter protein beta 20 Activities
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Serine/threonine-protein kinase 16 910 Activities
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Ribosomal protein S6 kinase alpha 4 2104 Activities
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CaM kinase IV 2116 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Serine/threonine-protein kinase 10 2119 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: 545.09 | Molecular Weight (Monoisotopic): 544.2354 | AlogP: 6.14 | #Rotatable Bonds: 9 |
| Polar Surface Area: 95.17 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.81 | CX LogP: 5.42 | CX LogD: 4.00 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.22 | Np Likeness Score: -0.54 |
References
| 1. (2020) Inhibitors of cyclin-dependent kinase 12 (cdk12) and uses thereof, |
| 2. Jiang B, Jiang J, Kaltheuner IH, Iniguez AB, Anand K, Ferguson FM, Ficarro SB, Seong BKA, Greifenberg AK, Dust S, Kwiatkowski NP, Marto JA, Stegmaier K, Zhang T, Geyer M, Gray NS.. (2021) Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma., 221 [PMID:33945934] [10.1016/j.ejmech.2021.113481] |
Source
Source(2):