ID: ALA331941
Chembl Id: CHEMBL331941
PubChem CID: 44345386
Max Phase: Preclinical
Molecular Formula: C15H12ClN3O2
Molecular Weight: 301.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(NC2=C(Cl)C(=O)c3nc(C)[nH]c3C2=O)cc1
Standard InChI: InChI=1S/C15H12ClN3O2/c1-7-3-5-9(6-4-7)19-11-10(16)14(20)12-13(15(11)21)18-8(2)17-12/h3-6,19H,1-2H3,(H,17,18)
Standard InChI Key: LWUHJZSBCHDKTI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 301.73 | Molecular Weight (Monoisotopic): 301.0618 | AlogP: 2.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.85 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.63 | CX Basic pKa: 3.69 | CX LogP: 1.62 | CX LogD: 1.45 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.89 | Np Likeness Score: -0.77 |
| 1. Hong SY, Chung KH, You HJ, Choi IH, Chae MJ, Han JY, Jung OJ, Kang SJ, Ryu CK.. (2004) Synthesis and biological evaluation of benzimidazole-4,7-diones that inhibit vascular smooth muscle cell proliferation., 14 (13): [PMID:15177474] [10.1016/j.bmcl.2004.04.051] |
| 2. Hong SY, Kwak KW, Ryu CK, Kang SJ, Chung KH.. (2008) Antiproliferative effects of 6-anilino-5-chloro-1H-benzo[d]imidazole-4,7-dione in vascular smooth muscle cells., 16 (2): [PMID:17981046] [10.1016/j.bmc.2007.10.069] |
| 3. Ryu CK, Lee Y, Park SG, You HJ, Lee RY, Lee SY, Choi S.. (2008) 3D-QSAR studies of heterocyclic quinones with inhibitory activity on vascular smooth muscle cell proliferation using pharmacophore-based alignment., 16 (22): [PMID:18930405] [10.1016/j.bmc.2008.09.062] |
| 4. Jung E, Lee JY, Kim HJ, Ryu CK, Lee KI, Kim M, Lee CK, Go YY.. (2018) Identification of quinone analogues as potential inhibitors of picornavirus 3C protease in vitro., 28 (14): [PMID:29866517] [10.1016/j.bmcl.2018.05.046] |
Source(1):
