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ID: ALA4877552
Max Phase: Preclinical
Molecular Formula: C24H21N3O2
Molecular Weight: 383.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2cnn3ccc(-c4ccccc4)nc23)cc1C1CCCC1
Standard InChI: InChI=1S/C24H21N3O2/c28-24(29)19-11-10-18(14-20(19)16-6-4-5-7-16)21-15-25-27-13-12-22(26-23(21)27)17-8-2-1-3-9-17/h1-3,8-16H,4-7H2,(H,28,29)
Standard InChI Key: UBVFQVJPQKNVPY-UHFFFAOYSA-N
Associated Targets(Human)
CaM-kinase kinase beta 1281 Activities
CaM-kinase kinase alpha 487 Activities
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Cell division protein kinase 8 1536 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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Cell division cycle 2-like protein kinase 6 553 Activities
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Ephrin type-B receptor 6 487 Activities
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Casein kinase II alpha (prime) 1587 Activities
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Casein kinase II alpha 3512 Activities
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PI3-kinase p110-gamma subunit 5411 Activities
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Serine/threonine-protein kinase Nek10 176 Activities
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Dual specificity protein kinase CLK2 3942 Activities
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Serine/threonine-protein kinase ICK 485 Activities
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Serine/threonine-protein kinase GAK 1150 Activities
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Tyrosine-protein kinase TYK2 5029 Activities
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Serine/threonine-protein kinase 17B 773 Activities
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Mitogen-activated protein kinase kinase kinase 11 808 Activities
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PI4-kinase beta subunit 1593 Activities
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Serine/threonine-protein kinase ULK3 913 Activities
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Dual specificity mitogen-activated protein kinase kinase 4 1051 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: 5.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.49 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.93 | CX Basic pKa: 1.03 | CX LogP: 5.66 | CX LogD: 2.46 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -0.86 |
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):