ID: ALA147137
Chembl Id: CHEMBL147137
PubChem CID: 44366400
Max Phase: Preclinical
Molecular Formula: C23H20N6
Molecular Weight: 380.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(CNc2c3ccccc3cc3ccccc23)cnc2nc(N)nc(N)c12
Standard InChI: InChI=1S/C23H20N6/c1-13-16(12-27-22-19(13)21(24)28-23(25)29-22)11-26-20-17-8-4-2-6-14(17)10-15-7-3-5-9-18(15)20/h2-10,12,26H,11H2,1H3,(H4,24,25,27,28,29)
Standard InChI Key: JTNVPKPCMWNPBJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 380.45 | Molecular Weight (Monoisotopic): 380.1749 | AlogP: 4.42 | #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: 3.10 | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: -0.48 |
| 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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