| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA225492
Max Phase: Preclinical
Molecular Formula: C21H22ClN3
Molecular Weight: 351.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(CN2CCCC(Nc3cccc4cnccc34)C2)cc1
Standard InChI: InChI=1S/C21H22ClN3/c22-18-8-6-16(7-9-18)14-25-12-2-4-19(15-25)24-21-5-1-3-17-13-23-11-10-20(17)21/h1,3,5-11,13,19,24H,2,4,12,14-15H2
Standard InChI Key: AHBYTGBWKOEDEE-UHFFFAOYSA-N
Associated Targets(Human)
Rho-associated protein kinase 137 Activities
C-C chemokine receptor type 2 5628 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Rho-associated protein kinase 2 125 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: 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 351.88 | Molecular Weight (Monoisotopic): 351.1502 | AlogP: 4.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 28.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.09 | CX LogP: 4.03 | CX LogD: 3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -1.59 |
References
| 1. Iwakubo M, Takami A, Okada Y, Kawata T, Tagami Y, Sato M, Sugiyama T, Fukushima K, Taya S, Amano M, Kaibuchi K, Iijima H.. (2007) Design and synthesis of rho kinase inhibitors (III)., 15 (2): [PMID:17084087] [10.1016/j.bmc.2006.10.028] |
| 2. Qin J, Lei B, Xi L, Liu H, Yao X.. (2010) Molecular modeling studies of Rho kinase inhibitors using molecular docking and 3D-QSAR analysis., 45 (7): [PMID:20347188] [10.1016/j.ejmech.2010.02.059] |
Source
Source(1):