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ID: ALA4635918
Max Phase: Preclinical
Molecular Formula: C14H10ClN3O
Molecular Weight: 271.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1cc(-c2ccccc2)nn1-c1ccc(Cl)cn1
Standard InChI: InChI=1S/C14H10ClN3O/c15-11-6-7-13(16-9-11)18-14(19)8-12(17-18)10-4-2-1-3-5-10/h1-9,19H
Standard InChI Key: YHMXLLGOVUTHBM-UHFFFAOYSA-N
Associated Targets(Human)
COQ7 Tbio 5-demethoxyubiquinone hydroxylase, mitochondrial (72 Activities)
HeLa (62764 Activities)
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C3A (109 Activities)
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PC-3 (62116 Activities)
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WI-38 (2654 Activities)
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PANC-1 (6144 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: 271.71 | Molecular Weight (Monoisotopic): 271.0512 | AlogP: 3.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.94 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.29 | CX Basic pKa: 1.44 | CX LogP: 3.86 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: -2.06 |
References
| 1. Tsuganezawa K, Sekimata K, Nakagawa Y, Utata R, Nakamura K, Ogawa N, Koyama H, Shirouzu M, Fukami T, Kita K, Tanaka A.. (2020) Identification of small molecule inhibitors of human COQ7., 28 (1): [PMID:31753803] [10.1016/j.bmc.2019.115182] |
Source
Source(1):