ID: ALA147257
Chembl Id: CHEMBL147257
PubChem CID: 470265
Max Phase: Preclinical
Molecular Formula: C15H14Cl2N6
Molecular Weight: 349.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(CNc2cc(Cl)ccc2Cl)cnc2nc(N)nc(N)c12
Standard InChI: InChI=1S/C15H14Cl2N6/c1-7-8(5-20-11-4-9(16)2-3-10(11)17)6-21-14-12(7)13(18)22-15(19)23-14/h2-4,6,20H,5H2,1H3,(H4,18,19,21,22,23)
Standard InChI Key: KNPNVKAHVCXZAZ-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 349.23 | Molecular Weight (Monoisotopic): 348.0657 | AlogP: 3.42 | #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: 2.76 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -1.32 |
| 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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