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ID: ALA375248
Max Phase: Preclinical
Molecular Formula: C16H19N7OS
Molecular Weight: 357.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1
Standard InChI: InChI=1S/C16H19N7OS/c1-18-16(24)23-6-4-22(5-7-23)11-12-2-3-19-14(8-12)21-15-20-10-13(9-17)25-15/h2-3,8,10H,4-7,11H2,1H3,(H,18,24)(H,19,20,21)
Standard InChI Key: NIQLDGOLJPELPM-UHFFFAOYSA-N
Associated Targets(Human)
Vascular endothelial growth factor receptor 2 20924 Activities
HERG 29587 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Vascular endothelial growth factor receptor 1 and 2 (Flt-1 and KDR) 27 Activities
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Vascular endothelial growth factor receptor 2 and 3 (KDR and Flt-4) 23 Activities
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VEGF-receptor 2 and PDGF-receptor beta (KDR and PDGFR beta) 29 Activities
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VEGF-receptor 2 and stem cell growth factor receptor (KDR and KIT) 10 Activities
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VEGF-receptor 2 and Fibroblast growth factor receptor 1 50 Activities
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VEGF-receptor 2 and Fibroblast growth factor receptor 2 15 Activities
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VEGF-receptor 2 and tyrosine-protein kinase SRC 25 Activities
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Associated Targets(non-human)
Plasma 10718 Activities
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Canis familiaris 36305 Activities
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Rattus norvegicus 775804 Activities
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Rhesus monkey 3147 Activities
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Vascular endothelial growth factor receptor 2 134 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 |
|---|
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: 357.44 | Molecular Weight (Monoisotopic): 357.1372 | AlogP: 1.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.18 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.88 | CX Basic pKa: 6.02 | CX LogP: 1.03 | CX LogD: 1.00 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.86 | Np Likeness Score: -1.84 |
References
| 1. Bilodeau MT, Balitza AE, Koester TJ, Manley PJ, Rodman LD, Buser-Doepner C, Coll KE, Fernandes C, Gibbs JB, Heimbrook DC, Huckle WR, Kohl N, Lynch JJ, Mao X, McFall RC, McLoughlin D, Miller-Stein CM, Rickert KW, Sepp-Lorenzino L, Shipman JM, Subramanian R, Thomas KA, Wong BK, Yu S, Hartman GD.. (2004) Potent N-(1,3-thiazol-2-yl)pyridin-2-amine vascular endothelial growth factor receptor tyrosine kinase inhibitors with excellent pharmacokinetics and low affinity for the hERG ion channel., 47 (25): [PMID:15566305] [10.1021/jm049697f] |
Source
Source(1):