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ID: ALA4857273
Max Phase: Preclinical
Molecular Formula: C22H21N7OS
Molecular Weight: 431.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn(-c2ccnc(N[C@@H]3CCN(C(=O)c4nccs4)C3)n2)c(-c2ccccc2)n1
Standard InChI: InChI=1S/C22H21N7OS/c1-15-13-29(19(25-15)16-5-3-2-4-6-16)18-7-9-24-22(27-18)26-17-8-11-28(14-17)21(30)20-23-10-12-31-20/h2-7,9-10,12-13,17H,8,11,14H2,1H3,(H,24,26,27)/t17-/m1/s1
Standard InChI Key: KYAATRGUKXNGDM-QGZVFWFLSA-N
Associated Targets(Human)
Cytochrome P450 3A4 53859 Activities
Associated Targets(non-human)
CGMP-dependent protein kinase 80 Activities
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Plasmodium berghei 192651 Activities
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Plasmodium cynomolgi 553 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: 431.53 | Molecular Weight (Monoisotopic): 431.1528 | AlogP: 3.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.83 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.91 | CX LogP: 2.80 | CX LogD: 2.79 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.73 |
References
| 1. Bheemanaboina RRY, de Souza ML, Gonzalez ML, Mahmood SU, Eck T, Kreiss T, Aylor SO, Roth A, Lee P, Pybus BS, Colussi DJ, Childers WE, Gordon J, Siekierka JJ, Bhanot P, Rotella DP.. (2021) Discovery of Imidazole-Based Inhibitors of Plasmodium falciparum cGMP-Dependent Protein Kinase., 12 (12.0): [PMID:34917261] [10.1021/acsmedchemlett.1c00540] |
Source
Source(1):