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ID: ALA4171597
Max Phase: Preclinical
Molecular Formula: C28H31ClN6O4S2
Molecular Weight: 615.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2nc(CN3CCOCC3)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Standard InChI: InChI=1S/C28H31ClN6O4S2/c1-18(2)41(36,37)25-7-5-4-6-23(25)32-26-21(29)15-30-28(34-26)33-22-9-8-19(14-24(22)38-3)27-31-20(17-40-27)16-35-10-12-39-13-11-35/h4-9,14-15,17-18H,10-13,16H2,1-3H3,(H2,30,32,33,34)
Standard InChI Key: NFZSPWAAWJPRIK-UHFFFAOYSA-N
Associated Targets(Human)
HCC78 247 Activities
NCI-H2228 1030 Activities
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KARPAS-299 888 Activities
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A549 127892 Activities
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NCI-H460 60772 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: 615.18 | Molecular Weight (Monoisotopic): 614.1537 | AlogP: 5.76 | #Rotatable Bonds: 10 |
| Polar Surface Area: 118.57 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.46 | CX Basic pKa: 5.23 | CX LogP: 5.06 | CX LogD: 5.05 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.23 | Np Likeness Score: -2.03 |
References
| 1. Wang Y, Chen S, Hu G, Wang J, Gou W, Zuo D, Gu Y, Gong P, Zhai X.. (2018) Discovery of novel 2,4-diarylaminopyrimidine analogues as ALK and ROS1 dual inhibitors to overcome crizotinib-resistant mutants including G1202R., 143 [PMID:29174809] [10.1016/j.ejmech.2017.11.008] |
Source
Source(1):