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ID: ALA4870467
Max Phase: Preclinical
Molecular Formula: C24H21N3O2
Molecular Weight: 383.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2ccnc3[nH]c(-c4ccccc4)nc23)cc1C1CCCC1
Standard InChI: InChI=1S/C24H21N3O2/c28-24(29)19-11-10-17(14-20(19)15-6-4-5-7-15)18-12-13-25-23-21(18)26-22(27-23)16-8-2-1-3-9-16/h1-3,8-15H,4-7H2,(H,28,29)(H,25,26,27)
Standard InChI Key: AYDMRHKXWFMUFF-UHFFFAOYSA-N
Associated Targets(Human)
CaM-kinase kinase beta 1281 Activities
CaM-kinase kinase alpha 487 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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Ephrin type-B receptor 6 487 Activities
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Serine/threonine-protein kinase ICK 485 Activities
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Cyclin-dependent kinase 9 2495 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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Cyclin-dependent kinase 13 570 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Cyclin-dependent kinase 3 565 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Cyclin-dependent kinase-like 5 384 Activities
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Phosphatidylinositol-5-phosphate 4-kinase type-2 gamma 641 Activities
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c-Jun N-terminal kinase 3 3396 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: 383.45 | Molecular Weight (Monoisotopic): 383.1634 | AlogP: 5.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.87 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.00 | CX Basic pKa: 2.08 | CX LogP: 5.32 | CX LogD: 2.25 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -0.28 |
References
| 1. Eduful BJ, O'Byrne SN, Temme L, Asquith CRM, Liang Y, Picado A, Pilotte JR, Hossain MA, Wells CI, Zuercher WJ, Catta-Preta CMC, Zonzini Ramos P, Santiago AS, Couñago RM, Langendorf CG, Nay K, Oakhill JS, Pulliam TL, Lin C, Awad D, Willson TM, Frigo DE, Scott JW, Drewry DH.. (2021) Hinge Binder Scaffold Hopping Identifies Potent Calcium/Calmodulin-Dependent Protein Kinase Kinase 2 (CAMKK2) Inhibitor Chemotypes., 64 (15.0): [PMID:34264658] [10.1021/acs.jmedchem.0c02274] |
Source
Source(1):