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ID: ALA4160984
Max Phase: Preclinical
Molecular Formula: C29H33ClN6O3S2
Molecular Weight: 613.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2nc(CN3CCCCC3)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Standard InChI: InChI=1S/C29H33ClN6O3S2/c1-19(2)41(37,38)26-10-6-5-9-24(26)33-27-22(30)16-31-29(35-27)34-23-12-11-20(15-25(23)39-3)28-32-21(18-40-28)17-36-13-7-4-8-14-36/h5-6,9-12,15-16,18-19H,4,7-8,13-14,17H2,1-3H3,(H2,31,33,34,35)
Standard InChI Key: SQAJZADVUTUJJT-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: 613.21 | Molecular Weight (Monoisotopic): 612.1744 | AlogP: 6.92 | #Rotatable Bonds: 10 |
| Polar Surface Area: 109.34 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.46 | CX Basic pKa: 7.41 | CX LogP: 6.12 | CX LogD: 5.82 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.20 | Np Likeness Score: -1.91 |
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):