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ID: ALA4207036
Max Phase: Preclinical
Molecular Formula: C35H38F3N9O2
Molecular Weight: 673.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc2C)C3)cn1
Standard InChI: InChI=1S/C35H38F3N9O2/c1-21-6-10-26(41-32(48)23-8-9-24(29(14-23)35(36,37)38)18-46-13-12-28(20-46)44(3)4)15-30(21)47-19-25-16-40-33(43-31(25)45(5)34(47)49)42-27-11-7-22(2)39-17-27/h6-11,14-17,28H,12-13,18-20H2,1-5H3,(H,41,48)(H,40,42,43)
Standard InChI Key: BJKWAQGXAVDGLG-UHFFFAOYSA-N
Associated Targets(Human)
TNK2 Tclin Tyrosine kinase non-receptor protein 2 (2836 Activities)
MAP4K2 Tchem Mitogen-activated protein kinase kinase kinase kinase 2 (2692 Activities)
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OCI-AML-3 (139 Activities)
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U-937 (7138 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Associated Targets(non-human)
BaF3 (4657 Activities)
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Tnk2 Activated CDC42 kinase 1 (49 Activities)
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Map4k2 Mitogen-activated protein kinase kinase kinase kinase 2 (8 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: 673.74 | Molecular Weight (Monoisotopic): 673.3101 | AlogP: 6.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 109.83 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.93 | CX Basic pKa: 9.06 | CX LogP: 4.69 | CX LogD: 3.01 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.23 | Np Likeness Score: -1.71 |
References
| 1. Cho H, Shin I, Ju E, Choi S, Hur W, Kim H, Hong E, Kim ND, Choi HG, Gray NS, Sim T.. (2018) First SAR Study for Overriding NRAS Mutant Driven Acute Myeloid Leukemia., 61 (18): [PMID:30153003] [10.1021/acs.jmedchem.8b00882] |
Source
Source(1):