| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2312648
Max Phase: Preclinical
Molecular Formula: C26H37Cl2N7O
Molecular Weight: 534.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCC(N(C)C)CC2)CC1
Standard InChI: InChI=1S/C26H37Cl2N7O/c1-34(2)21-7-5-19(6-8-21)31-24-22(25(36)32-20-10-12-35(3)13-11-20)16-30-26(33-24)29-15-17-14-18(27)4-9-23(17)28/h4,9,14,16,19-21H,5-8,10-13,15H2,1-3H3,(H,32,36)(H2,29,30,31,33)
Standard InChI Key: LQMDBOVNAUGROB-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: 534.54 | Molecular Weight (Monoisotopic): 533.2437 | AlogP: 4.50 | #Rotatable Bonds: 8 |
| Polar Surface Area: 85.42 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.87 | CX Basic pKa: 10.22 | CX LogP: 4.07 | CX LogD: 0.16 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.46 | Np Likeness Score: -1.69 |
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):