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ID: ALA4591417
Max Phase: Preclinical
Molecular Formula: C24H23FN6S
Molecular Weight: 446.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)ccn1
Standard InChI: InChI=1S/C24H23FN6S/c1-15-14-19(8-12-27-15)29-24-28-13-9-20(30-24)22-21(16-2-4-18(25)5-3-16)31-23(32-22)17-6-10-26-11-7-17/h2-5,8-9,12-14,17,26H,6-7,10-11H2,1H3,(H,27,28,29,30)
Standard InChI Key: ZDESNDWWUUVJLG-UHFFFAOYSA-N
Associated Targets(Human)
KCNH2 Tclin HERG (29587 Activities)
MAOA Tclin Monoamine oxidase A (11911 Activities)
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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
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NR1I2 Tchem Pregnane X receptor (6667 Activities)
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KCNQ1 Tclin Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (185 Activities)
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AHR Tclin Aryl hydrocarbon receptor (1071 Activities)
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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)
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ACHE Tclin Acetylcholinesterase (18204 Activities)
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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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PKG CGMP-dependent protein kinase (80 Activities)
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L929 (3802 Activities)
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CDPK4 Calcium-dependent protein kinase 4 (464 Activities)
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CDPK1 Calcium-dependent protein kinase 1 (793 Activities)
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CK1 Casein kinase I (2 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: 446.56 | Molecular Weight (Monoisotopic): 446.1689 | AlogP: 5.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.62 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.44 | CX Basic pKa: 9.86 | CX LogP: 4.17 | CX LogD: 1.05 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.27 |
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):