| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4779765
Max Phase: Preclinical
Molecular Formula: C24H27N5O6
Molecular Weight: 481.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(=O)CNC(Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C24H27N5O6/c1-33-18-10-15(8-16-12-28-24(26)29-22(16)25)11-19(34-2)21(18)35-20(30)13-27-17(23(31)32)9-14-6-4-3-5-7-14/h3-7,10-12,17,27H,8-9,13H2,1-2H3,(H,31,32)(H4,25,26,28,29)
Standard InChI Key: VHNKWTJRDBTSID-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Dihydrofolate reductase 126 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Leishmania major 2877 Activities
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Leishmania donovani 89745 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: 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: 481.51 | Molecular Weight (Monoisotopic): 481.1961 | AlogP: 1.44 | #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: 1.03 | CX Basic pKa: 8.15 | CX LogP: 0.30 | CX LogD: 0.12 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.23 | Np Likeness Score: 0.04 |
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):