| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA116451
Max Phase: Preclinical
Molecular Formula: C8H17N5
Molecular Weight: 183.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN1C(N)=NC(N)=NC1(C)C
Standard InChI: InChI=1S/C8H17N5/c1-4-5-13-7(10)11-6(9)12-8(13,2)3/h4-5H2,1-3H3,(H4,9,10,11,12)
Standard InChI Key: PRDOJJHXODOHPT-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase type 1 145 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 183.26 | Molecular Weight (Monoisotopic): 183.1484 | AlogP: 0.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.00 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.41 | CX LogP: 0.16 | CX LogD: -1.90 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.64 | Np Likeness Score: -0.15 |
References
| 1. Ghose AK, Crippen GM.. (1985) Use of physicochemical parameters in distance geometry and related three-dimensional quantitative structure-activity relationships: a demonstration using Escherichia coli dihydrofolate reductase inhibitors., 28 (3): [PMID:3882967] [10.1021/jm00381a013] |
| 2. Ghose AK, Crippen GM.. (1985) Use of physicochemical parameters in distance geometry and related three-dimensional quantitative structure-activity relationships: a demonstration using Escherichia coli dihydrofolate reductase inhibitors., 28 (3): [PMID:3882967] [10.1021/jm00381a013] |
Source
Source(1):