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ID: ALA4278394
Max Phase: Preclinical
Molecular Formula: C17H10BrN3O3
Molecular Weight: 384.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c2cc3c(cc2cc1-c1nc2cc(Br)ccc2[nH]1)OCO3
Standard InChI: InChI=1S/C17H10BrN3O3/c18-9-1-2-11-13(5-9)20-16(19-11)10-3-8-4-14-15(24-7-23-14)6-12(8)21-17(10)22/h1-6H,7H2,(H,19,20)(H,21,22)
Standard InChI Key: ZPGDQGKVKKKJDV-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
SK-OV-3 52876 Activities
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NCI-H460 60772 Activities
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BEL-7404 tumor cell line 165 Activities
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L02 4864 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 384.19 | Molecular Weight (Monoisotopic): 382.9906 | AlogP: 3.56 | #Rotatable Bonds: 1 |
| Polar Surface Area: 80.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.05 | CX Basic pKa: 2.24 | CX LogP: 3.32 | CX LogD: 3.25 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -0.80 |
References
| 1. Kuang WB, Huang RZ, Qin JL, Lu X, Qin QP, Zou BQ, Chen ZF, Liang H, Zhang Y.. (2018) Design, synthesis and pharmacological evaluation of new 3-(1H-benzimidazol-2-yl)quinolin-2(1H)-one derivatives as potential antitumor agents., 157 [PMID:30092368] [10.1016/j.ejmech.2018.07.066] |
Source
Source(1):