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ID: ALA5284723
Max Phase: Preclinical
Molecular Formula: C19H17ClN4O2
Molecular Weight: 368.82
Associated Items:
Representations
Canonical SMILES: O=C(CCl)Nc1cccc(Oc2cc(NCc3ccccc3)ncn2)c1
Standard InChI: InChI=1S/C19H17ClN4O2/c20-11-18(25)24-15-7-4-8-16(9-15)26-19-10-17(22-13-23-19)21-12-14-5-2-1-3-6-14/h1-10,13H,11-12H2,(H,24,25)(H,21,22,23)
Standard InChI Key: SWAPCFYOLJWGBA-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity mitogen-activated protein kinase kinase 7 1145 Activities
Dual specificity mitogen-activated protein kinase kinase 4 1051 Activities
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Dual specificity mitogen-activated protein kinase kinase 3 632 Activities
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Dual specificity mitogen-activated protein kinase kinase 5 650 Activities
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Dual specificity mitogen-activated protein kinase kinase 6 1284 Activities
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RPMI 8402 281 Activities
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KOPTK1 43 Activities
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Jurkat 10389 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Dual specificity mitogen-activated protein kinase kinase 2 1262 Activities
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MAP kinase p38 alpha 12866 Activities
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MAP kinase p38 beta 2785 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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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Cyclic AMP-dependent transcription factor ATF-2 4 Activities
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c-Jun N-terminal kinase, JNK 688 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: 368.82 | Molecular Weight (Monoisotopic): 368.1040 | AlogP: 4.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.08 | CX Basic pKa: 4.71 | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -1.69 |
References
| 1. Kim DR, Orr MJ, Kwong AJ, Deibler KK, Munshi HH, Bridges CS, Chen TJ, Zhang X, Lacorazza HD, Scheidt KA.. (2023) Rational Design of Highly Potent and Selective Covalent MAP2K7 Inhibitors., 14 (5): [PMID:37197477] [10.1021/acsmedchemlett.3c00029] |
Source
Source(1):