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ID: ALA4159995
Max Phase: Preclinical
Molecular Formula: C23H16ClN3O3
Molecular Weight: 417.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccncc1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
Standard InChI: InChI=1S/C23H16ClN3O3/c24-19-20(22(29)18-4-2-1-3-17(18)21(19)28)26-13-14-5-7-15(8-6-14)23(30)27-16-9-11-25-12-10-16/h1-12,26H,13H2,(H,25,27,30)
Standard InChI Key: VBSQGHAWPVTKJF-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
MDA-MB-231 73002 Activities
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HUVEC 11049 Activities
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NHDF 1164 Activities
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ASPC1 1310 Activities
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BXPC-3 2997 Activities
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HT-29 80576 Activities
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MCF7 126967 Activities
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KB 17409 Activities
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SK-MEL-5 47095 Activities
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REH 364 Activities
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Ramos 1218 Activities
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A549 127892 Activities
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NCI-H460 60772 Activities
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PC-6 212 Activities
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OVCAR-4 44535 Activities
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OVCAR-3 48710 Activities
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PC-3 62116 Activities
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E3 ubiquitin-protein ligase Itchy homolog 1 Activities
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RPMI-8226 44974 Activities
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Hepatocyte 2737 Activities
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A-431 6446 Activities
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KATO III stomach cancer cell line 114 Activities
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U-87 MG 3946 Activities
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Hep 3B2 2332 Activities
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HepG2 196354 Activities
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A498 42825 Activities
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ACHN 49357 Activities
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MOLT-4 49676 Activities
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HL-60 67320 Activities
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K562 73714 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: 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: 417.85 | Molecular Weight (Monoisotopic): 417.0880 | AlogP: 3.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.62 | CX LogP: 2.76 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -0.94 |
References
| 1. Liu YM, HuangFu WC, Huang HL, Wu WC, Chen YL, Yen Y, Huang HL, Nien CY, Lai MJ, Pan SL, Liou JP.. (2017) 1,4-Naphthoquinones as inhibitors of Itch, a HECT domain-E3 ligase, and tumor growth suppressors in multiple myeloma., 140 [PMID:28923389] [10.1016/j.ejmech.2017.09.011] |
Source
Source(1):