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ID: ALA4175040
Max Phase: Preclinical
Molecular Formula: C29H33ClN6O4S2
Molecular Weight: 629.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2nc(CN3CCC[C@H]3CO)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Standard InChI: InChI=1S/C29H33ClN6O4S2/c1-18(2)42(38,39)26-9-5-4-8-24(26)33-27-22(30)14-31-29(35-27)34-23-11-10-19(13-25(23)40-3)28-32-20(17-41-28)15-36-12-6-7-21(36)16-37/h4-5,8-11,13-14,17-18,21,37H,6-7,12,15-16H2,1-3H3,(H2,31,33,34,35)/t21-/m0/s1
Standard InChI Key: LXZLORPEEPUMNK-NRFANRHFSA-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: 629.21 | Molecular Weight (Monoisotopic): 628.1693 | AlogP: 5.89 | #Rotatable Bonds: 11 |
| Polar Surface Area: 129.57 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.46 | CX Basic pKa: 7.39 | CX LogP: 5.05 | CX LogD: 4.75 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.18 | Np Likeness Score: -1.72 |
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):