| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2048460
Max Phase: Preclinical
Molecular Formula: C21H21N3O3
Molecular Weight: 363.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCn1ccc(=O)[nH]c1=O)NC(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C21H21N3O3/c25-18(12-7-14-24-15-13-19(26)23-21(24)27)22-20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,13,15,20H,7,12,14H2,(H,22,25)(H,23,26,27)
Standard InChI Key: OZGDJGXFEZAUFE-UHFFFAOYSA-N
Associated Targets(Human)
dUTP pyrophosphatase 446 Activities
Associated Targets(non-human)
L6 7924 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 363.42 | Molecular Weight (Monoisotopic): 363.1583 | AlogP: 2.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.96 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.06 | CX Basic pKa: | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -1.03 |
References
| 1. Miyakoshi H, Miyahara S, Yokogawa T, Chong KT, Taguchi J, Endoh K, Yano W, Wakasa T, Ueno H, Takao Y, Nomura M, Shuto S, Nagasawa H, Fukuoka M.. (2012) Synthesis and discovery of N-carbonylpyrrolidine- or N-sulfonylpyrrolidine-containing uracil derivatives as potent human deoxyuridine triphosphatase inhibitors., 55 (7): [PMID:22404301] [10.1021/jm201627n] |
| 2. Hampton SE, Schipani A, Bosch-Navarrete C, Recio E, Kaiser M, Kahnberg P, González-Pacanowska D, Johansson NG, Gilbert IH.. (2013) Investigation of acyclic uridine amide and 5'-amido nucleoside analogues as potential inhibitors of the Plasmodium falciparum dUTPase., 21 (18): [PMID:23916149] [10.1016/j.bmc.2013.07.004] |
Source
Source(1):