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ID: ALA4473213
Max Phase: Preclinical
Molecular Formula: C29H28N4O4S
Molecular Weight: 528.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc43)cc2)no1
Standard InChI: InChI=1S/C29H28N4O4S/c1-29(2,3)26-17-27(32-37-26)31-28(34)15-19-5-10-22(11-6-19)33-18-30-24-16-21(9-14-25(24)33)20-7-12-23(13-8-20)38(4,35)36/h5-14,16-18H,15H2,1-4H3,(H,31,32,34)
Standard InChI Key: LMFNJXLDISVWLF-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase receptor RET 6732 Activities
Vascular endothelial growth factor receptor 2 20924 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Tyrosine-protein kinase FRK 2284 Activities
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Tyrosine-protein kinase HCK 2743 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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MAP kinase signal-integrating kinase 2 3518 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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NT-3 growth factor receptor 2338 Activities
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HERG 29587 Activities
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Centrosomal protein 43/RET 2 Activities
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Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET 83 Activities
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SHC-transforming protein 1 70 Activities
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BCPAP 117 Activities
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PC-9 1037 Activities
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A549 127892 Activities
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Calu-1 518 Activities
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8505C 583 Activities
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Transforming protein p21/H-Ras-1 138 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
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Mechanisms of Action
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Properties
| Molecular Weight: 528.63 | Molecular Weight (Monoisotopic): 528.1831 | AlogP: 5.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.99 | CX Basic pKa: 4.80 | CX LogP: 5.12 | CX LogD: 5.11 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: -1.68 |
References
| 1. Moccia M, Frett B, Zhang L, Lakkaniga NR, Briggs DC, Chauhan R, Brescia A, Federico G, Yan W, Santoro M, McDonald NQ, Li HY, Carlomagno F.. (2020) Bioisosteric Discovery of NPA101.3, a Second-Generation RET/VEGFR2 Inhibitor Optimized for Single-Agent Polypharmacology., 63 (9): [PMID:32298114] [10.1021/acs.jmedchem.9b01336] |
Source
Source(1):