| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA149351
Max Phase: Preclinical
Molecular Formula: C18H22N6O2
Molecular Weight: 354.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1c(CNc2cc(OC)ccc2OC)cnc2nc(N)nc(N)c12
Standard InChI: InChI=1S/C18H22N6O2/c1-4-12-10(9-22-17-15(12)16(19)23-18(20)24-17)8-21-13-7-11(25-2)5-6-14(13)26-3/h5-7,9,21H,4,8H2,1-3H3,(H4,19,20,22,23,24)
Standard InChI Key: KLEMQOPCEXRTJD-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Dihydrofolate reductase 350 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 354.41 | Molecular Weight (Monoisotopic): 354.1804 | AlogP: 2.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.73 | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -0.83 |
References
| 1. Debnath AK.. (2002) Pharmacophore mapping of a series of 2,4-diamino-5-deazapteridine inhibitors of Mycobacterium avium complex dihydrofolate reductase., 45 (1): [PMID:11754578] [10.1021/jm010360c] |
Source
Source(1):