ID: ALA293013
Chembl Id: CHEMBL293013
PubChem CID: 13877981
Max Phase: Preclinical
Molecular Formula: C15H20N4
Molecular Weight: 256.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccc(Cc2cnc(N)nc2N)cc1CC
Standard InChI: InChI=1S/C15H20N4/c1-3-11-6-5-10(7-12(11)4-2)8-13-9-18-15(17)19-14(13)16/h5-7,9H,3-4,8H2,1-2H3,(H4,16,17,18,19)
Standard InChI Key: NULWWWCWFBVDRE-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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| Molecular Weight: 256.35 | Molecular Weight (Monoisotopic): 256.1688 | AlogP: 2.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.16 | CX LogP: 3.67 | CX LogD: 3.48 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -0.10 |
| 1. Roth B, Aig E.. (1987) 2,4-Diamino-5-benzylpyrimidines as antibacterial agents. 8. The 3,4,5-triethyl isostere of trimethoprim. A study of specificity., 30 (11): [PMID:3312605] [10.1021/jm00394a012] |
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