ID: ALA358884
Chembl Id: CHEMBL358884
PubChem CID: 470288
Max Phase: Preclinical
Molecular Formula: C16H14F4N6
Molecular Weight: 366.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(CNc2cc(C(F)(F)F)ccc2F)cnc2nc(N)nc(N)c12
Standard InChI: InChI=1S/C16H14F4N6/c1-7-8(6-24-14-12(7)13(21)25-15(22)26-14)5-23-11-4-9(16(18,19)20)2-3-10(11)17/h2-4,6,23H,5H2,1H3,(H4,21,22,24,25,26)
Standard InChI Key: WASQWUJCODWDTO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 366.32 | Molecular Weight (Monoisotopic): 366.1216 | AlogP: 3.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.82 | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -1.44 |
| 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] |
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