| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2312650
Max Phase: Preclinical
Molecular Formula: C22H28Cl2N6O2
Molecular Weight: 479.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCOCC2)CC1
Standard InChI: InChI=1S/C22H28Cl2N6O2/c1-30-6-2-16(3-7-30)27-21(31)19-13-25-22(28-18-11-14(23)10-15(24)12-18)29-20(19)26-17-4-8-32-9-5-17/h10-13,16-17H,2-9H2,1H3,(H,27,31)(H2,25,26,28,29)
Standard InChI Key: VEUFFUITUAYLDO-UHFFFAOYSA-N
Associated Targets(Human)
HERG 29587 Activities
Liver microsomes 16955 Activities
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P-selectin 551 Activities
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Tyrosine-protein kinase receptor TYRO3 2906 Activities
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Associated Targets(non-human)
Liver microsomes 8692 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 479.41 | Molecular Weight (Monoisotopic): 478.1651 | AlogP: 3.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.41 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.07 | CX Basic pKa: 8.53 | CX LogP: 3.16 | CX LogD: 2.00 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -1.38 |
References
| 1. Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.. (2013) Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase., 23 (4): [PMID:23312943] [10.1016/j.bmcl.2012.12.028] |
Source
Source(1):