ID: ALA333424
Chembl Id: CHEMBL333424
PubChem CID: 13739868
Max Phase: Preclinical
Molecular Formula: C11H11Br2N5
Molecular Weight: 373.05
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncc(Cc2cc(Br)c(N)c(Br)c2)c(N)n1
Standard InChI: InChI=1S/C11H11Br2N5/c12-7-2-5(3-8(13)9(7)14)1-6-4-17-11(16)18-10(6)15/h2-4H,1,14H2,(H4,15,16,17,18)
Standard InChI Key: AXRSVXLSIKCXRM-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: 373.05 | Molecular Weight (Monoisotopic): 370.9381 | AlogP: 2.34 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.16 | CX LogP: 2.47 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: -0.26 |
| 1. Roth B, Rauckman BS, Ferone R, Baccanari DP, Champness JN, Hyde RM.. (1987) 2,4-Diamino-5-benzylpyrimidines as antibacterial agents. 7. Analysis of the effect of 3,5-dialkyl substituent size and shape on binding to four different dihydrofolate reductase enzymes., 30 (2): [PMID:3100802] [10.1021/jm00385a017] |
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