| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3644523
Max Phase: Preclinical
Molecular Formula: C19H18N6
Molecular Weight: 330.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(N)nc(N)c1C#CCc1cccc(-c2cncnc2)c1
Standard InChI: InChI=1S/C19H18N6/c1-2-17-16(18(20)25-19(21)24-17)8-4-6-13-5-3-7-14(9-13)15-10-22-12-23-11-15/h3,5,7,9-12H,2,6H2,1H3,(H4,20,21,24,25)
Standard InChI Key: UEZKDWYIIOOENX-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Dihydrofolate reductase 15 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dihydrofolate reductase 367 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: 330.40 | Molecular Weight (Monoisotopic): 330.1593 | AlogP: 2.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.12 | CX LogP: 2.79 | CX LogD: 2.61 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -0.72 |
References
| 1. (2014) Heterocyclic analogs of propargyl-linked inhibitors of dihydrofolate reductase, |
Source
Source(1):