| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4459126
Max Phase: Preclinical
Molecular Formula: C16H19Cl2N3O4S
Molecular Weight: 291.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)C(Cl)Cl.O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
Standard InChI: InChI=1S/C14H17N3O2S.C2H2Cl2O2/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14;3-1(4)2(5)6/h1,3-5,7,11,15H,2,6,8-10H2;1H,(H,5,6)
Standard InChI Key: VNAPTWZEJOEXLW-UHFFFAOYSA-N
Associated Targets(Human)
Rho-associated protein kinase 2 6206 Activities
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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Rattus norvegicus 775804 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: Unknown | 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: 291.38 | Molecular Weight (Monoisotopic): 291.1041 | AlogP: 1.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.04 | CX LogP: 0.32 | CX LogD: -0.40 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.90 | Np Likeness Score: -1.64 |
References
| 1. Qi L, Lv T, Cheng Y, Yu M, Han H, Kong H, Xie W, Wang H, Zhang Y, Huang Z.. (2019) Fasudil dichloroacetate (FDCA), an orally available agent with potent therapeutic efficiency on monocrotaline-induced pulmonary arterial hypertension rats., 29 (14): [PMID:31088713] [10.1016/j.bmcl.2019.05.006] |
Source
Source(1):