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ID: ALA209610
Max Phase: Preclinical
Molecular Formula: C27H24N2O3
Molecular Weight: 424.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccn(C/C=C/COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
Standard InChI: InChI=1S/C27H24N2O3/c30-25-18-20-29(26(31)28-25)19-10-11-21-32-27(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-18,20H,19,21H2,(H,28,30,31)/b11-10+
Standard InChI Key: ISRBLVQOVMVNRK-ZHACJKMWSA-N
Associated Targets(Human)
dUTP pyrophosphatase 446 Activities
Associated Targets(non-human)
dUTP pyrophosphatase 205 Activities
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L6 7924 Activities
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Plasmodium falciparum 966862 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 424.50 | Molecular Weight (Monoisotopic): 424.1787 | AlogP: 4.10 | #Rotatable Bonds: 8 |
| Polar Surface Area: 64.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.06 | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 5.00 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.34 | Np Likeness Score: -0.17 |
References
| 1. Nguyen C, Ruda GF, Schipani A, Kasinathan G, Leal I, Musso-Buendia A, Kaiser M, Brun R, Ruiz-Pérez LM, Sahlberg BL, Johansson NG, Gonzalez-Pacanowska D, Gilbert IH.. (2006) Acyclic nucleoside analogues as inhibitors of Plasmodium falciparum dUTPase., 49 (14): [PMID:16821778] [10.1021/jm060126s] |
| 2. Recio E, Musso-Buendía A, Vidal AE, Ruda GF, Kasinathan G, Nguyen C, Ruiz-Pérez LM, Gilbert IH, González-Pacanowska D.. (2011) Site-directed mutagenesis provides insights into the selective binding of trityl derivatives to Plasmodium falciparum dUTPase., 46 (8): [PMID:21600680] [10.1016/j.ejmech.2011.04.052] |
Source
Source(1):