ID: ALA292621
Chembl Id: CHEMBL292621
PubChem CID: 23323072
Max Phase: Preclinical
Molecular Formula: C19H25N5O4
Molecular Weight: 387.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C1CNc2c(OC)cc(Cc3cnc(N)nc3N)c(OC)c2C1
Standard InChI: InChI=1S/C19H25N5O4/c1-4-28-18(25)12-6-13-15(22-9-12)14(26-2)7-10(16(13)27-3)5-11-8-23-19(21)24-17(11)20/h7-8,12,22H,4-6,9H2,1-3H3,(H4,20,21,23,24)
Standard InChI Key: OXTWQTKRHYYFRQ-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: 387.44 | Molecular Weight (Monoisotopic): 387.1907 | AlogP: 1.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 134.61 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.15 | CX LogP: 1.28 | CX LogD: 1.10 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: 0.17 |
| 1. Rauckman BS, Tidwell MY, Johnson JV, Roth B.. (1989) 2,4-Diamino-5-benzylpyrimidines and analogues as antibacterial agents. 10. 2,4-Diamino-5-(6-quinolylmethyl)- and -[(tetrahydro-6-quinolyl)methyl]pyrimidine derivatives. Further specificity studies., 32 (8): [PMID:2502632] [10.1021/jm00128a040] |
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