| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278261
Max Phase: Preclinical
Molecular Formula: C21H16ClN3OS
Molecular Weight: 393.90
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cnccc2-c2cnc(Nc3ccc(O)cc3)s2)c(Cl)c1
Standard InChI: InChI=1S/C21H16ClN3OS/c1-13-2-7-16(19(22)10-13)18-11-23-9-8-17(18)20-12-24-21(27-20)25-14-3-5-15(26)6-4-14/h2-12,26H,1H3,(H,24,25)
Standard InChI Key: QYDBOFPHPMYWDO-UHFFFAOYSA-N
Associated Targets(Human)
LIM domain kinase 1 2329 Activities
MDA-MB-231 73002 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 393.90 | Molecular Weight (Monoisotopic): 393.0703 | AlogP: 6.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.28 | CX Basic pKa: 3.91 | CX LogP: 5.64 | CX LogD: 5.64 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -1.10 |
References
| 1. Manetti F.. (2018) Recent advances in the rational design and development of LIM kinase inhibitors are not enough to enter clinical trials., 155 [PMID:29908439] [10.1016/j.ejmech.2018.06.016] |
Source
Source(1):