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ID: ALA458441
Max Phase: Preclinical
Molecular Formula: C15H19BrClN3O3
Molecular Weight: 368.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N[C@@H](CCCCN/C=C1\C(=O)Nc2ccc(Br)cc21)C(=O)O
Standard InChI: InChI=1S/C15H18BrN3O3.ClH/c16-9-4-5-13-10(7-9)11(14(20)19-13)8-18-6-2-1-3-12(17)15(21)22;/h4-5,7-8,12,18H,1-3,6,17H2,(H,19,20)(H,21,22);1H/b11-8-;/t12-;/m0./s1
Standard InChI Key: YAIUGUGPACLJLY-FNDPATMQSA-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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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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 368.23 | Molecular Weight (Monoisotopic): 367.0532 | AlogP: 1.91 | #Rotatable Bonds: 7 |
| 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: 1.90 | CX Basic pKa: 9.52 | CX LogP: -0.71 | CX LogD: -0.71 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.43 | Np Likeness Score: -0.06 |
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):