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ID: ALA4565193
Max Phase: Preclinical
Molecular Formula: C25H29ClN8O2
Molecular Weight: 509.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCOCC1)N[C@H]1CC[C@H](Nc2cc(Cl)nn3c(-c4ccc5[nH]ncc5c4)cnc23)CC1
Standard InChI: InChI=1S/C25H29ClN8O2/c26-23-12-21(25-27-14-22(34(25)32-23)16-1-6-20-17(11-16)13-28-31-20)29-18-2-4-19(5-3-18)30-24(35)15-33-7-9-36-10-8-33/h1,6,11-14,18-19,29H,2-5,7-10,15H2,(H,28,31)(H,30,35)/t18-,19-
Standard InChI Key: ZXATZKPFQCMICU-WGSAOQKQSA-N
Associated Targets(Human)
Serine/threonine-protein kinase/endoribonuclease IRE1 1682 Activities
Tyrosine-protein kinase receptor FLT3 13481 Activities
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HEK293 82097 Activities
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Dual specificty protein kinase CLK1 2189 Activities
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Dual specificity protein kinase CLK2 3942 Activities
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Dual specificity protein kinase CLK4 4053 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 2 2095 Activities
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Serine/threonine-protein kinase GAK 1150 Activities
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Homeodomain-interacting protein kinase 1 1559 Activities
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Homeodomain-interacting protein kinase 2 1644 Activities
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Homeodomain-interacting protein kinase 3 791 Activities
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Homeodomain-interacting protein kinase 4 1718 Activities
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Myosin light chain kinase, smooth muscle 1267 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Stem cell growth factor receptor 10667 Activities
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Tyrosine-protein kinase ABL 18331 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: 509.01 | Molecular Weight (Monoisotopic): 508.2102 | AlogP: 3.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.47 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.80 | CX Basic pKa: 5.49 | CX LogP: 1.64 | CX LogD: 1.63 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.37 | Np Likeness Score: -1.88 |
References
| 1. Colombano G, Caldwell JJ, Matthews TP, Bhatia C, Joshi A, McHardy T, Mok NY, Newbatt Y, Pickard L, Strover J, Hedayat S, Walton MI, Myers SM, Jones AM, Saville H, McAndrew C, Burke R, Eccles SA, Davies FE, Bayliss R, Collins I.. (2019) Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1α Kinase-Endoribonuclease., 62 (5): [PMID:30779566] [10.1021/acs.jmedchem.8b01721] |
Source
Source(1):