| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA151958
Max Phase: Preclinical
Molecular Formula: C18H17N7
Molecular Weight: 331.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(CNc2cccc3ncccc23)cnc2nc(N)nc(N)c12
Standard InChI: InChI=1S/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)
Standard InChI Key: KMSATRJZEXNGDP-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: 331.38 | Molecular Weight (Monoisotopic): 331.1545 | AlogP: 2.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 115.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.12 | CX LogP: 2.02 | CX LogD: 2.01 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -1.02 |
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):