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5-(3,4-dichlorophenyl)-6-(5-hydroxypentyl)pyrimidine-2,4-diamine
ID: ALA226251
Chembl Id: CHEMBL226251
PubChem CID: 44423947
Max Phase: Preclinical
Molecular Formula: C15H18Cl2N4O
Molecular Weight: 341.24
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCCCCO)n1
Standard InChI: InChI=1S/C15H18Cl2N4O/c16-10-6-5-9(8-11(10)17)13-12(4-2-1-3-7-22)20-15(19)21-14(13)18/h5-6,8,22H,1-4,7H2,(H4,18,19,20,21)
Standard InChI Key: XEBAGVWVAJRQAE-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 341.24 | Molecular Weight (Monoisotopic): 340.0858 | AlogP: 3.32 | #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: 3.25 | CX LogD: 2.76 |
Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -0.35 |
References
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] |