| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4784771
Max Phase: Preclinical
Molecular Formula: C17H18Cl2N4O3S
Molecular Weight: 429.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(N)c(OC[C@@H](N)CCNS(=O)(=O)c2ccc(Cl)cc2Cl)c1
Standard InChI: InChI=1S/C17H18Cl2N4O3S/c18-12-2-4-17(14(19)8-12)27(24,25)23-6-5-13(21)10-26-16-7-11(9-20)1-3-15(16)22/h1-4,7-8,13,23H,5-6,10,21-22H2/t13-/m0/s1
Standard InChI Key: NYUOCDCBQKPSBW-ZDUSSCGKSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily V member 4 774 Activities
Cytochrome P450 3A4 53859 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 |
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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: 429.33 | Molecular Weight (Monoisotopic): 428.0477 | AlogP: 2.52 | #Rotatable Bonds: 8 |
| Polar Surface Area: 131.23 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.45 | CX Basic pKa: 9.22 | CX LogP: 1.32 | CX LogD: 0.44 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -1.67 |
References
| 1. Patterson JR,Terrell LR,Donatelli CA,Holt DA,Jolivette LJ,Rivero RA,Roethke TJ,Shu A,Stoy P,Ye G,Youngman M,Lawhorn BG. (2020) Design and Optimization of an Acyclic Amine Series of TRPV4 Antagonists by Electronic Modulation of Hydrogen Bond Interactions., 63 (23): [PMID:33201708] [10.1021/acs.jmedchem.0c01303] |
Source
Source(1):