| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2312651
Max Phase: Preclinical
Molecular Formula: C23H29Cl2N7O2
Molecular Weight: 506.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@H]2CCCCNC2=O)CC1
Standard InChI: InChI=1S/C23H29Cl2N7O2/c1-32-8-5-16(6-9-32)28-21(33)18-13-27-23(29-17-11-14(24)10-15(25)12-17)31-20(18)30-19-4-2-3-7-26-22(19)34/h10-13,16,19H,2-9H2,1H3,(H,26,34)(H,28,33)(H2,27,29,30,31)/t19-/m0/s1
Standard InChI Key: XGMASFFIBAMSSU-IBGZPJMESA-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: 506.44 | Molecular Weight (Monoisotopic): 505.1760 | AlogP: 3.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.28 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.04 | CX Basic pKa: 8.53 | CX LogP: 3.15 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: -1.27 |
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):