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ID: ALA4588373
Max Phase: Preclinical
Molecular Formula: C25H32N6O3
Molecular Weight: 464.57
Molecule Type: Unknown
Associated Items:
ID: ALA4588373
Max Phase: Preclinical
Molecular Formula: C25H32N6O3
Molecular Weight: 464.57
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cn(C)nc4C)c3)C2)cc1OC
Standard InChI: InChI=1S/C25H32N6O3/c1-17-21(16-30(2)29-17)28-24-13-20(9-10-26-24)31-11-5-6-19(15-31)25(32)27-14-18-7-8-22(33-3)23(12-18)34-4/h7-10,12-13,16,19H,5-6,11,14-15H2,1-4H3,(H,26,28)(H,27,32)/t19-/m0/s1
Standard InChI Key: AGDOAIWAELUOQM-IBGZPJMESA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 464.57 | Molecular Weight (Monoisotopic): 464.2536 | AlogP: 3.42 | #Rotatable Bonds: 8 |
Polar Surface Area: 93.54 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.73 | CX Basic pKa: 8.56 | CX LogP: 2.51 | CX LogD: 1.49 |
Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.53 | Np Likeness Score: -1.54 |
1. Liu S, Jiang Y, Yan R, Li Z, Wan S, Zhang T, Wu X, Hou J, Zhu Z, Tian Y, Zhang J.. (2019) Design, synthesis and biological evaluations of 2-amino-4-(1-piperidine) pyridine derivatives as novel anti crizotinib-resistant ALK/ROS1 dual inhibitors., 179 [PMID:31260890] [10.1016/j.ejmech.2019.06.043] |
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