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ID: ALA4461043
Max Phase: Preclinical
Molecular Formula: C19H21N7S
Molecular Weight: 379.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3C3CC3)n2)ncn1
Standard InChI: InChI=1S/C19H21N7S/c1-2-12(1)16-17(27-18(26-16)13-3-7-20-8-4-13)14-5-10-22-19(24-14)25-15-6-9-21-11-23-15/h5-6,9-13,20H,1-4,7-8H2,(H,21,22,23,24,25)
Standard InChI Key: CBLRQVZFDNHEJY-UHFFFAOYSA-N
Associated Targets(Human)
HERG 29587 Activities
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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CGMP-dependent protein kinase 80 Activities
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L929 3802 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: 379.49 | Molecular Weight (Monoisotopic): 379.1579 | AlogP: 3.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.51 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.93 | CX Basic pKa: 9.91 | CX LogP: 1.51 | CX LogD: 0.31 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -1.11 |
References
| 1. Matralis AN, Malik A, Penzo M, Moreno I, Almela MJ, Camino I, Crespo B, Saadeddin A, Ghidelli-Disse S, Rueda L, Calderon F, Osborne SA, Drewes G, Böesche M, Fernández-Álvaro E, Martin Hernando JI, Baker DA.. (2019) Development of Chemical Entities Endowed with Potent Fast-Killing Properties against Plasmodium falciparum Malaria Parasites., 62 (20): [PMID:31566384] [10.1021/acs.jmedchem.9b01099] |
Source
Source(1):