| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA150382
Max Phase: Preclinical
Molecular Formula: C16H17BrN6
Molecular Weight: 373.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(NCc2cnc3nc(N)nc(N)c3c2C)ccc1Br
Standard InChI: InChI=1S/C16H17BrN6/c1-8-5-11(3-4-12(8)17)20-6-10-7-21-15-13(9(10)2)14(18)22-16(19)23-15/h3-5,7,20H,6H2,1-2H3,(H4,18,19,21,22,23)
Standard InChI Key: YIWKNSVDJMQTLC-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: 373.26 | Molecular Weight (Monoisotopic): 372.0698 | AlogP: 3.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.84 | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -1.11 |
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):