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ID: ALA4448433
Max Phase: Preclinical
Molecular Formula: C25H29N9O2S
Molecular Weight: 519.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)ncn4)s3)cc2)no1
Standard InChI: InChI=1S/C25H29N9O2S/c1-3-19-13-22(32-36-19)30-24(35)29-18-7-5-17(6-8-18)20-15-26-25(37-20)31-21-14-23(28-16-27-21)34-11-9-33(4-2)10-12-34/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,26,27,28,31)(H2,29,30,32,35)
Standard InChI Key: YRQLHEOCJDBHLJ-UHFFFAOYSA-N
Associated Targets(Human)
KIT Tclin Stem cell growth factor receptor (10667 Activities)
GISTT1 (191 Activities)
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GIST882 (21 Activities)
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GIST430 (19 Activities)
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GIST48 (11 Activities)
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Detroit 551 (346 Activities)
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PC-3 (62116 Activities)
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A549 (127892 Activities)
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Associated Targets(non-human)
Mus musculus (284745 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: 519.64 | Molecular Weight (Monoisotopic): 519.2165 | AlogP: 4.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 124.34 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.25 | CX Basic pKa: 7.49 | CX LogP: 4.48 | CX LogD: 4.35 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.30 | Np Likeness Score: -2.11 |
References
| 1. Wu TS, Lin WH, Tsai HJ, Hsueh CC, Hsu T, Wang PC, Lin HY, Peng YH, Lu CT, Lee LC, Tu CH, Kung FC, Shiao HY, Yeh TK, Song JS, Chang JY, Su YC, Chen LT, Chen CT, Jiaang WT, Wu SY.. (2019) Discovery of Conformational Control Inhibitors Switching off the Activated c-KIT and Targeting a Broad Range of Clinically Relevant c-KIT Mutants., 62 (8): [PMID:30968693] [10.1021/acs.jmedchem.8b01845] |
Source
Source(1):