ID: ALA24374
Chembl Id: CHEMBL24374
PubChem CID: 12655204
Max Phase: Preclinical
Molecular Formula: C20H30N4O
Molecular Weight: 342.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1c(C(C)(C)C)cc(Cc2cnc(N)nc2N)cc1C(C)(C)C
Standard InChI: InChI=1S/C20H30N4O/c1-19(2,3)14-9-12(8-13-11-23-18(22)24-17(13)21)10-15(16(14)25-7)20(4,5)6/h9-11H,8H2,1-7H3,(H4,21,22,23,24)
Standard InChI Key: PWXGOQREGLRIRB-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: 342.49 | Molecular Weight (Monoisotopic): 342.2420 | AlogP: 3.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.16 | CX LogP: 4.69 | CX LogD: 4.50 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.88 | Np Likeness Score: -0.03 |
| 1. Roth B, Baccanari DP, Sigel CW, Hubbell JP, Eaddy J, Kao JC, Grace ME, Rauckman BS.. (1988) 2,4-Diamino-5-benzylpyrimidines and analogues as antibacterial agents. 9. Lipophilic trimethoprim analogues as antigonococcal agents., 31 (1): [PMID:3121854] [10.1021/jm00396a018] |
| 2. 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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