| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4752301
Max Phase: Preclinical
Molecular Formula: C21H29N5O6
Molecular Weight: 447.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(=O)CNC(CC(C)C)C(=O)O
Standard InChI: InChI=1S/C21H29N5O6/c1-11(2)5-14(20(28)29)24-10-17(27)32-18-15(30-3)7-12(8-16(18)31-4)6-13-9-25-21(23)26-19(13)22/h7-9,11,14,24H,5-6,10H2,1-4H3,(H,28,29)(H4,22,23,25,26)
Standard InChI Key: BGYGJQSXOPRLEV-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: 447.49 | Molecular Weight (Monoisotopic): 447.2118 | AlogP: 1.24 | #Rotatable Bonds: 11 |
| Polar Surface Area: 171.91 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.02 | CX Basic pKa: 8.15 | CX LogP: -0.12 | CX LogD: -0.28 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: 0.11 |
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):