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ID: ALA2403814
Max Phase: Preclinical
Molecular Formula: C28H26N8O3
Molecular Weight: 522.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(-c2cccc([N+](=O)[O-])c2)n1
Standard InChI: InChI=1S/C28H26N8O3/c1-28(2,3)24-16-25(35(34-24)20-7-6-8-21(15-20)36(38)39)33-27(37)32-19-13-11-18(12-14-19)31-26-22-9-4-5-10-23(22)29-17-30-26/h4-17H,1-3H3,(H,29,30,31)(H2,32,33,37)
Standard InChI Key: ZMQAYSHYLVAIDP-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase ABL 18331 Activities
Bcr/Abl fusion protein 1667 Activities
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Stem cell growth factor receptor 10667 Activities
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Associated Targets(non-human)
Tyrosine-protein kinase SRC 482 Activities
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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: 522.57 | Molecular Weight (Monoisotopic): 522.2128 | AlogP: 6.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 139.90 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.57 | CX Basic pKa: 4.02 | CX LogP: 6.65 | CX LogD: 6.65 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.17 | Np Likeness Score: -1.96 |
References
| 1. Richters A, Ketzer J, Getlik M, Grütter C, Schneider R, Heuckmann JM, Heynck S, Sos ML, Gupta A, Unger A, Schultz-Fademrecht C, Thomas RK, Bauer S, Rauh D.. (2013) Targeting gain of function and resistance mutations in Abl and KIT by hybrid compound design., 56 (14): [PMID:23773153] [10.1021/jm4004076] |
Source
Source(1):