Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5093708
Max Phase: Preclinical
Molecular Formula: C16H22FN5
Molecular Weight: 303.38
Molecule Type: Unknown
Associated Items:
ID: ALA5093708
Max Phase: Preclinical
Molecular Formula: C16H22FN5
Molecular Weight: 303.38
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cc(N[C@H]2CC[C@@H](F)CC2)nc(-n2nc(C)cc2C)n1
Standard InChI: InChI=1S/C16H22FN5/c1-10-9-15(19-14-6-4-13(17)5-7-14)20-16(18-10)22-12(3)8-11(2)21-22/h8-9,13-14H,4-7H2,1-3H3,(H,18,19,20)/t13-,14+
Standard InChI Key: MGRQRDPJVVKWSJ-OKILXGFUSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 303.38 | Molecular Weight (Monoisotopic): 303.1859 | AlogP: 3.28 | #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: | CX Basic pKa: 2.71 | CX LogP: 2.65 | CX LogD: 2.65 |
Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.95 | Np Likeness Score: -2.07 |
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] |
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