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ID: ALA4104959
Max Phase: Preclinical
Molecular Formula: C26H22N6O2S
Molecular Weight: 482.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(CCNc2nc(-c3cncnc3)nc3cccc(-c4ccccc4)c23)cc1
Standard InChI: InChI=1S/C26H22N6O2S/c27-35(33,34)21-11-9-18(10-12-21)13-14-30-26-24-22(19-5-2-1-3-6-19)7-4-8-23(24)31-25(32-26)20-15-28-17-29-16-20/h1-12,15-17H,13-14H2,(H2,27,33,34)(H,30,31,32)
Standard InChI Key: QLRUSLUPJUNHAG-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated potassium channel subunit Kv1.5 1353 Activities
HERG 29587 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 |
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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: 482.57 | Molecular Weight (Monoisotopic): 482.1525 | AlogP: 4.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 123.75 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.40 | CX Basic pKa: 4.15 | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.36 | Np Likeness Score: -1.19 |
References
| 1. Gunaga P, Lloyd J, Mummadi S, Banerjee A, Dhondi NK, Hennan J, Subray V, Jayaram R, Rajugowda N, Umamaheshwar Reddy K, Kumaraguru D, Mandal U, Beldona D, Adisechen AK, Yadav N, Warrier J, Johnson JA, Sale H, Putlur SP, Saxena A, Chimalakonda A, Mandlekar S, Conder M, Xing D, Gupta AK, Gupta A, Rampulla R, Mathur A, Levesque P, Wexler RR, Finlay HJ.. (2017) Selective IKur Inhibitors for the Potential Treatment of Atrial Fibrillation: Optimization of the Phenyl Quinazoline Series Leading to Clinical Candidate 5-[5-Phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide., 60 (9): [PMID:28418664] [10.1021/acs.jmedchem.6b01889] |
Source
Source(1):