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ID: ALA5204978
Max Phase: Preclinical
Molecular Formula: C23H25N3O5S
Molecular Weight: 455.54
Associated Items:
Representations
Canonical SMILES: O=C(CCc1ccc(O)c(O)c1)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1
Standard InChI: InChI=1S/C23H25N3O5S/c27-20-7-5-17(15-21(20)28)6-8-23(29)25-11-2-12-26(14-13-25)32(30,31)22-4-1-3-18-16-24-10-9-19(18)22/h1,3-5,7,9-10,15-16,27-28H,2,6,8,11-14H2
Standard InChI Key: YJSJKVMKZYLGQP-UHFFFAOYSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
NFE2L2 Tchem Keap1/Nrf2 (1722 Activities)
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ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)
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ALB Tchem Serum albumin (2651 Activities)
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HEK-293T (167025 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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Associated Targets(non-human)
Nfe2l2 Nuclear factor erythroid 2-related factor 2 (714 Activities)
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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: 455.54 | Molecular Weight (Monoisotopic): 455.1515 | AlogP: 2.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 111.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.29 | CX Basic pKa: 3.42 | CX LogP: 1.60 | CX LogD: 1.60 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: -1.13 |
References
| 1. Martín-Cámara O, Arribas M, Wells G, Morales-Tenorio M, Martín-Requero Á, Porras G, Martínez A, Giorgi G, López-Alvarado P, Lastres-Becker I, Menéndez JC.. (2022) Multitarget Hybrid Fasudil Derivatives as a New Approach to the Potential Treatment of Amyotrophic Lateral Sclerosis., 65 (3.0): [PMID:34985276] [10.1021/acs.jmedchem.1c01255] |
Source
Source(1):