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ID: ALA116028
Max Phase: Preclinical
Molecular Formula: C12H17N5
Molecular Weight: 231.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)N=C(N)N=C(N)N1Cc1ccccc1
Standard InChI: InChI=1S/C12H17N5/c1-12(2)16-10(13)15-11(14)17(12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H4,13,14,15,16)
Standard InChI Key: ZQQSHXAAAGKVAV-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase type 1 145 Activities
Dihydrofolate reductase 644 Activities
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Staphylococcus aureus 210822 Activities
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Mycolicibacterium smegmatis 8003 Activities
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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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Properties
| Molecular Weight: 231.30 | Molecular Weight (Monoisotopic): 231.1484 | AlogP: 0.87 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.00 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.11 | CX LogP: 1.01 | CX LogD: -1.01 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -0.33 |
References
| 1. Ghose AK, Crippen GM.. (1985) Use of physicochemical parameters in distance geometry and related three-dimensional quantitative structure-activity relationships: a demonstration using Escherichia coli dihydrofolate reductase inhibitors., 28 (3): [PMID:3882967] [10.1021/jm00381a013] |
| 2. Ma X, Poon TY, Wong PT, Chui WK.. (2009) Synthesis and in vitro evaluation of 2,4-diamino-1,3,5-triazine derivatives as neuronal voltage-gated sodium channel blockers., 19 (19): [PMID:19716698] [10.1016/j.bmcl.2009.08.052] |
| 3. Ma X, Tan ST, Khoo CL, Sim HM, Chan LW, Chui WK.. (2011) Synthesis and antimicrobial activity of N¹-benzyl or N¹-benzyloxy-1,6-dihydro-1,3,5-triazine-2,4-diamines., 21 (18): [PMID:21788136] [10.1016/j.bmcl.2011.06.125] |
Source
Source(1):