| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA119079
Max Phase: Preclinical
Molecular Formula: C12H15N5O2
Molecular Weight: 261.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C12H15N5O2/c1-12(2)16-10(13)15-11(14)17(12)8-5-3-4-7(6-8)9(18)19/h3-6H,1-2H3,(H,18,19)(H4,13,14,15,16)
Standard InChI Key: RAMOOOOPHVOJPO-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: 261.29 | Molecular Weight (Monoisotopic): 261.1226 | AlogP: 0.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 117.30 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.28 | CX Basic pKa: 8.23 | CX LogP: -0.63 | CX LogD: -0.64 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.72 | Np Likeness Score: -0.35 |
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] |
Source
Source(1):