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ID: ALA4592055
Max Phase: Preclinical
Molecular Formula: C23H24ClN7O3
Molecular Weight: 481.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(=O)NC2CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
Standard InChI: InChI=1S/C23H24ClN7O3/c1-13(32)26-17-5-3-4-6-18(17)29-21-16(24)12-25-22(31-21)30-19-10-9-15(11-20(19)34-2)28-23(33)27-14-7-8-14/h3-6,9-12,14H,7-8H2,1-2H3,(H,26,32)(H2,27,28,33)(H2,25,29,30,31)
Standard InChI Key: CCKBPDKKABLTSQ-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H2228 1030 Activities
KARPAS-299 888 Activities
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HCC78 247 Activities
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A549 127892 Activities
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HT-29 80576 Activities
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Molecule Features
| 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 |
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: 481.94 | Molecular Weight (Monoisotopic): 481.1629 | AlogP: 4.87 | #Rotatable Bonds: 8 |
| Polar Surface Area: 129.30 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.67 | CX Basic pKa: 3.19 | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: -1.68 |
References
| 1. Lei H, Jia F, Cao M, Wang J, Guo M, Zhu M, Zuo D, Zhai X.. (2019) An exploration of solvent-front region high affinity moiety leading to novel potent ALK & ROS1 dual inhibitors with mutant-combating effects., 27 (20): [PMID:31492532] [10.1016/j.bmc.2019.115051] |
Source
Source(1):