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ID: ALA4791823
Max Phase: Preclinical
Molecular Formula: C28H33ClN6O4S
Molecular Weight: 585.13
Molecule Type: Unknown
Associated Items:
ID: ALA4791823
Max Phase: Preclinical
Molecular Formula: C28H33ClN6O4S
Molecular Weight: 585.13
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(NC(=O)/C=C/CN2CCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Standard InChI: InChI=1S/C28H33ClN6O4S/c1-19(2)40(37,38)25-10-5-4-9-23(25)32-27-21(29)18-30-28(34-27)33-22-13-12-20(17-24(22)39-3)31-26(36)11-8-16-35-14-6-7-15-35/h4-5,8-13,17-19H,6-7,14-16H2,1-3H3,(H,31,36)(H2,30,32,33,34)/b11-8+
Standard InChI Key: MNHVTHUEYIGNMK-DHZHZOJOSA-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: 585.13 | Molecular Weight (Monoisotopic): 584.1973 | AlogP: 5.40 | #Rotatable Bonds: 11 |
Polar Surface Area: 125.55 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
#RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 11.55 | CX Basic pKa: 8.75 | CX LogP: 4.78 | CX LogD: 3.41 |
Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.25 | Np Likeness Score: -1.58 |
1. Zhu M,Li W,Zhao T,Chen Y,Li T,Wei S,Guo M,Zhai X. (2020) Fragment-based modification of 2,4-diarylaminopyrimidine derivatives as ALK and ROS1 dual inhibitors to overcome secondary mutants., 28 (20.0): [PMID:33069075] [10.1016/j.bmc.2020.115719] |
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