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ID: ALA4451408
Max Phase: Preclinical
Molecular Formula: C17H14ClN5O2
Molecular Weight: 355.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1nc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N
Standard InChI: InChI=1S/C17H14ClN5O2/c1-9(21-17-20-8-11(7-19)16(23-17)25-2)13-6-10-5-12(18)3-4-14(10)22-15(13)24/h3-6,8-9H,1-2H3,(H,22,24)(H,20,21,23)/t9-/m0/s1
Standard InChI Key: QAFWVLDKBWIXLX-VIFPVBQESA-N
Associated Targets(Human)
IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
ABCB1 Tchem P-glycoprotein 1 (14716 Activities)
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IDH2 Tclin Isocitrate dehydrogenase [NADP], mitochondrial (555 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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NR1I2 Tchem Pregnane X receptor (6667 Activities)
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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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Associated Targets(non-human)
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
| 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: 355.79 | Molecular Weight (Monoisotopic): 355.0836 | AlogP: 3.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.24 | CX Basic pKa: 2.07 | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -1.59 |
References
| 1. Lin J, Lu W, Caravella JA, Campbell AM, Diebold RB, Ericsson A, Fritzen E, Gustafson GR, Lancia DR, Shelekhin T, Wang Z, Castro J, Clarke A, Gotur D, Josephine HR, Katz M, Diep H, Kershaw M, Yao L, Kauffman G, Hubbs SE, Luke GP, Toms AV, Wang L, Bair KW, Barr KJ, Dinsmore C, Walker D, Ashwell S.. (2019) Discovery and Optimization of Quinolinone Derivatives as Potent, Selective, and Orally Bioavailable Mutant Isocitrate Dehydrogenase 1 (mIDH1) Inhibitors., 62 (14): [PMID:31199148] [10.1021/acs.jmedchem.9b00362] |
| 2. Das B, Baidya ATK, Mathew AT, Yadav AK, Kumar R.. (2022) Structural modification aimed for improving solubility of lead compounds in early phase drug discovery., 56 [PMID:35033884] [10.1016/j.bmc.2022.116614] |
Source
Source(1):