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ID: ALA553824
Max Phase: Preclinical
Molecular Formula: C19H22ClN5O3S
Molecular Weight: 399.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2ncnc(N3CCN(C(=O)Nc4ccsc4)CC3)c2cc1OC.Cl
Standard InChI: InChI=1S/C19H21N5O3S.ClH/c1-26-16-9-14-15(10-17(16)27-2)20-12-21-18(14)23-4-6-24(7-5-23)19(25)22-13-3-8-28-11-13;/h3,8-12H,4-7H2,1-2H3,(H,22,25);1H
Standard InChI Key: QYQRTTJVNPEDTI-UHFFFAOYSA-N
Associated Targets(Human)
Platelet-derived growth factor receptor 507 Activities
Platelet-derived growth factor receptor alpha 5682 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Fibroblast growth factor receptor 331 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Tyrosine-protein kinase ABL 162 Activities
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cAMP-dependent protein kinase (PKA) 929 Activities
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Protein kinase C (PKC) 1010 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Dual specificity mitogen-activated protein kinase kinase 3 632 Activities
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Dual specificity mitogen-activated protein kinase kinase 6 1284 Activities
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Mitogen-activated protein kinase; ERK1/ERK2 651 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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MAP kinase p38 1586 Activities
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Stem cell growth factor receptor 10667 Activities
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Tyrosine-protein kinase receptor FLT3 13481 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: 399.48 | Molecular Weight (Monoisotopic): 399.1365 | AlogP: 3.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.82 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.33 | CX Basic pKa: 5.37 | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -1.79 |
References
| 1. Matsuno K, Nakajima T, Ichimura M, Giese NA, Yu JC, Lokker NA, Ushiki J, Ide S, Oda S, Nomoto Y.. (2002) Potent and selective inhibitors of PDGF receptor phosphorylation. 2. Synthesis, structure activity relationship, improvement of aqueous solubility, and biological effects of 4-[4-(N-substituted (thio)carbamoyl)-1-piperazinyl]-6,7-dimethoxyquinazoline derivatives., 45 (20): [PMID:12238930] [10.1021/jm0201114] |
Source
Source(1):