| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4745475
Max Phase: Preclinical
Molecular Formula: C20H25N5O8
Molecular Weight: 463.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(=O)CNC(CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C20H25N5O8/c1-31-13-6-10(5-11-8-24-20(22)25-18(11)21)7-14(32-2)17(13)33-16(28)9-23-12(19(29)30)3-4-15(26)27/h6-8,12,23H,3-5,9H2,1-2H3,(H,26,27)(H,29,30)(H4,21,22,24,25)
Standard InChI Key: KAGLQPNSTVFEMO-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Dihydrofolate reductase 126 Activities
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Leishmania major 2877 Activities
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Leishmania donovani 89745 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 |
|---|
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: 463.45 | Molecular Weight (Monoisotopic): 463.1703 | AlogP: 0.06 | #Rotatable Bonds: 12 |
| Polar Surface Area: 209.21 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.74 | CX Basic pKa: 8.15 | CX LogP: -4.12 | CX LogD: -5.03 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.21 | Np Likeness Score: 0.27 |
References
| 1. Bibi M,Qureshi NA,Sadiq A,Farooq U,Hassan A,Shaheen N,Asghar I,Umer D,Ullah A,Khan FA,Salman M,Bibi A,Rashid U. (2021) Exploring the ability of dihydropyrimidine-5-carboxamide and 5-benzyl-2,4-diaminopyrimidine-based analogues for the selective inhibition of L. major dihydrofolate reductase., 210 [PMID:33187806] [10.1016/j.ejmech.2020.112986] |
Source
Source(1):