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ID: ALA5202351
Max Phase: Preclinical
Molecular Formula: C20H20N4
Molecular Weight: 316.41
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](N)c1cc(C#N)c2cc(-c3ccncc3)ccc2n1
Standard InChI: InChI=1S/C20H20N4/c1-13(2)9-18(22)20-11-16(12-21)17-10-15(3-4-19(17)24-20)14-5-7-23-8-6-14/h3-8,10-11,13,18H,9,22H2,1-2H3/t18-/m0/s1
Standard InChI Key: FMNWOBLAZAYOSG-SFHVURJKSA-N
Associated Targets(Human)
Adaptor-associated kinase 1053 Activities
BMP-2-inducible protein kinase 723 Activities
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Bone morphogenetic protein receptor type-1A 678 Activities
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Ephrin type-B receptor 3 1881 Activities
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G protein-coupled receptor kinase 4 301 Activities
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Serine/threonine-protein kinase SRPK3 1445 Activities
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Phosphatidylinositol-5-phosphate 4-kinase type-2 beta 392 Activities
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Serine/threonine-protein kinase RIO1 300 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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MAP kinase-interacting serine/threonine-protein kinase MNK1 2071 Activities
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Serine/threonine-protein kinase GAK 1150 Activities
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Serine/threonine-protein kinase 16 910 Activities
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Associated Targets(non-human)
AP2-associated protein kinase 1 50 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 316.41 | Molecular Weight (Monoisotopic): 316.1688 | AlogP: 4.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.50 | CX LogP: 3.45 | CX LogD: 2.32 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -0.70 |
References
| 1. Hartz RA, Ahuja VT, Nara SJ, Kumar CMV, Manepalli RKVLP, Sarvasiddhi SK, Honkhambe S, Patankar V, Dasgupta B, Rajamani R, Muckelbauer JK, Camac DM, Ghosh K, Pokross M, Kiefer SE, Brown JM, Hunihan L, Gulianello M, Lewis M, Lippy JS, Surti N, Hamman BD, Allen J, Kostich WA, Bronson JJ, Macor JE, Dzierba CD.. (2022) Bicyclic Heterocyclic Replacement of an Aryl Amide Leading to Potent and Kinase-Selective Adaptor Protein 2-Associated Kinase 1 Inhibitors., 65 (5.0): [PMID:35171586] [10.1021/acs.jmedchem.1c01966] |
Source
Source(1):