ID: ALA226250
Chembl Id: CHEMBL226250
PubChem CID: 44423946
Max Phase: Preclinical
Molecular Formula: C15H19BrN4O
Molecular Weight: 351.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc(N)c(-c2ccc(Br)cc2)c(CCCCCO)n1
Standard InChI: InChI=1S/C15H19BrN4O/c16-11-7-5-10(6-8-11)13-12(4-2-1-3-9-21)19-15(18)20-14(13)17/h5-8,21H,1-4,9H2,(H4,17,18,19,20)
Standard InChI Key: LVEJARFBEJFXNH-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 351.25 | Molecular Weight (Monoisotopic): 350.0742 | AlogP: 2.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.73 | CX LogP: 2.81 | CX LogD: 2.32 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.70 | Np Likeness Score: -0.13 |
| 1. El-Hamamsy MH, Smith AW, Thompson AS, Threadgill MD.. (2007) Structure-based design, synthesis and preliminary evaluation of selective inhibitors of dihydrofolate reductase from Mycobacterium tuberculosis., 15 (13): [PMID:17451962] [10.1016/j.bmc.2007.04.011] |
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