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ID: ALA4513768
Max Phase: Preclinical
Molecular Formula: C19H24ClN7S
Molecular Weight: 381.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)CC1.Cl
Standard InChI: InChI=1S/C19H23N7S.ClH/c1-3-25-8-10-26(11-9-25)18-12-17(22-14(2)23-18)24-19-21-13-16(27-19)15-4-6-20-7-5-15;/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,22,23,24);1H
Standard InChI Key: SNLQNYOOKITUPG-UHFFFAOYSA-N
Associated Targets(Human)
KIT Tclin Stem cell growth factor receptor (10667 Activities)
FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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GISTT1 (191 Activities)
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MOLM-13 (2241 Activities)
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PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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NTRK2 Tclin Neurotrophic tyrosine kinase receptor type 2 (3279 Activities)
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NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
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PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
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GIST882 (21 Activities)
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GIST48 (11 Activities)
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GIST430 (19 Activities)
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MV4-11 (7307 Activities)
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Kasumi 1 (420 Activities)
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RS4-11 (1012 Activities)
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U-937 (7138 Activities)
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K562 (73714 Activities)
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COLO 205 (50209 Activities)
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A549 (127892 Activities)
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Detroit 551 (346 Activities)
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KYSE-510 (286 Activities)
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Associated Targets(non-human)
BaF3 (4657 Activities)
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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: 381.51 | Molecular Weight (Monoisotopic): 381.1736 | AlogP: 3.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.07 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.72 | CX Basic pKa: 7.62 | CX LogP: 3.08 | CX LogD: 2.65 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -2.16 |
References
| 1. Lin WH, Wu SY, Yeh TK, Chen CT, Song JS, Shiao HY, Kuo CC, Hsu T, Lu CT, Wang PC, Wu TS, Peng YH, Lin HY, Chen CP, Weng YL, Kung FC, Wu MH, Su YC, Huang KW, Chou LH, Hsueh CC, Yen KJ, Kuo PC, Huang CL, Chen LT, Shih C, Tsai HJ, Jiaang WT.. (2019) Identification of a Multitargeted Tyrosine Kinase Inhibitor for the Treatment of Gastrointestinal Stromal Tumors and Acute Myeloid Leukemia., 62 (24): [PMID:31721578] [10.1021/acs.jmedchem.9b01229] |
Source
Source(1):