| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5190028
Max Phase: Preclinical
Molecular Formula: C29H26N6O3S
Molecular Weight: 538.63
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccccc1)Cc1cn(Cc2ccncc2)nn1
Standard InChI: InChI=1S/C29H26N6O3S/c36-29(25-11-13-28(14-12-25)39(37,38)32-26-9-5-2-6-10-26)34(19-23-7-3-1-4-8-23)21-27-22-35(33-31-27)20-24-15-17-30-18-16-24/h1-18,22,32H,19-21H2
Standard InChI Key: BGLPPRDDOZREKL-UHFFFAOYSA-N
Associated Targets(Human)
LIM domain kinase 1 2329 Activities
LIM domain kinase 2 949 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 |
|---|
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: 538.63 | Molecular Weight (Monoisotopic): 538.1787 | AlogP: 4.36 | #Rotatable Bonds: 10 |
| Polar Surface Area: 110.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.63 | CX Basic pKa: 5.18 | CX LogP: 3.84 | CX LogD: 3.67 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.28 | Np Likeness Score: -1.93 |
References
| 1. Hanke T, Mathea S, Woortman J, Salah E, Berger BT, Tumber A, Kashima R, Hata A, Kuster B, Müller S, Knapp S.. (2022) Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes., 65 (19.0): [PMID:36136092] [10.1021/acs.jmedchem.2c01106] |
Source
Source(1):