| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA151543
Max Phase: Preclinical
Molecular Formula: C18H21N5O2
Molecular Weight: 339.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1
Standard InChI: InChI=1S/C18H21N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-6-13(24-2)8-14(7-11)25-3/h6-9H,4-5H2,1-3H3,(H4,19,20,21,22,23)
Standard InChI Key: JLBRNZLHFGYLEL-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 |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 339.40 | Molecular Weight (Monoisotopic): 339.1695 | AlogP: 2.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.67 | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -0.16 |
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):