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ID: ALA5086997
Max Phase: Preclinical
Molecular Formula: C16H15ClFN5
Molecular Weight: 331.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2cc(Cl)ccc2F)nc(-n2nc(C)cc2C)n1
Standard InChI: InChI=1S/C16H15ClFN5/c1-9-7-15(20-14-8-12(17)4-5-13(14)18)21-16(19-9)23-11(3)6-10(2)22-23/h4-8H,1-3H3,(H,19,20,21)
Standard InChI Key: DWOQPNHOXLUTJZ-UHFFFAOYSA-N
Associated Targets(Human)
Calcium-activated potassium channel subunit alpha-1 435 Activities
Small conductance calcium-activated potassium channel protein 1 21 Activities
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Intermediate conductance calcium-activated potassium channel protein 4 87 Activities
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Small conductance calcium-activated potassium channel protein 3 139 Activities
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Associated Targets(non-human)
Small conductance calcium-activated potassium channel protein 2 74 Activities
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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: 331.78 | Molecular Weight (Monoisotopic): 331.1000 | AlogP: 4.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: 2.40 | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -2.69 |
References
| 1. El-Sayed NS, Nam YW, Egorova PA, Nguyen HM, Orfali R, Rahman MA, Yang G, Wulff H, Bezprozvanny I, Parang K, Zhang M.. (2022) Structure-Activity Relationship Study of Subtype-Selective Positive Modulators of KCa2 Channels., 65 (1.0): [PMID:34962403] [10.1021/acs.jmedchem.1c01473] |
Source
Source(1):