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ID: ALA503236
Max Phase: Preclinical
Molecular Formula: C14H17BrClN3O3
Molecular Weight: 354.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N[C@@H](CCCN/C=C1\C(=O)Nc2ccc(Br)cc21)C(=O)O
Standard InChI: InChI=1S/C14H16BrN3O3.ClH/c15-8-3-4-12-9(6-8)10(13(19)18-12)7-17-5-1-2-11(16)14(20)21;/h3-4,6-7,11,17H,1-2,5,16H2,(H,18,19)(H,20,21);1H/b10-7-;/t11-;/m0./s1
Standard InChI Key: UUQUISLHPILFOT-BPCHHEGUSA-N
Associated Targets(Human)
ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
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RET Tclin Tyrosine-protein kinase receptor RET (6732 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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Associated Targets(non-human)
Bacillus cereus (7522 Activities)
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Streptomyces chartreusis (24 Activities)
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Escherichia coli (133304 Activities)
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Candida albicans (78123 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
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Mechanisms of Action
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Properties
| Molecular Weight: 354.20 | Molecular Weight (Monoisotopic): 353.0375 | AlogP: 1.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.45 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.79 | CX Basic pKa: 9.52 | CX LogP: -1.16 | CX LogD: -1.16 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.46 | Np Likeness Score: -0.09 |
References
| 1. Bouchikhi F, Rossignol E, Sancelme M, Aboab B, Anizon F, Fabbro D, Prudhomme M, Moreau P.. (2008) Synthesis and biological evaluation of diversely substituted indolin-2-ones., 43 (11): [PMID:18313174] [10.1016/j.ejmech.2008.01.010] |
Source
Source(1):