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ID: ALA4290244
Max Phase: Preclinical
Molecular Formula: C20H26Cl2N6O2
Molecular Weight: 380.45
Molecule Type: Small molecule
Associated Items:
ID: ALA4290244
Max Phase: Preclinical
Molecular Formula: C20H26Cl2N6O2
Molecular Weight: 380.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C(=O)CCC(=O)N(C)c1ccc(C(=N)N)cc1)c1ccc(C(=N)N)cc1.Cl.Cl
Standard InChI: InChI=1S/C20H24N6O2.2ClH/c1-25(15-7-3-13(4-8-15)19(21)22)17(27)11-12-18(28)26(2)16-9-5-14(6-10-16)20(23)24;;/h3-10H,11-12H2,1-2H3,(H3,21,22)(H3,23,24);2*1H
Standard InChI Key: XVNAMDUMGXYODC-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: 380.45 | Molecular Weight (Monoisotopic): 380.1961 | AlogP: 1.66 | #Rotatable Bonds: 7 |
Polar Surface Area: 140.36 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 11.79 | CX LogP: 0.04 | CX LogD: -4.77 |
Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: -0.59 |
1. Maciejewska D, Żabiński J, Rezler M, Kaźmierczak P, Collins MS, Ficker L, Cushion MT.. (2017) Development of highly active anti-Pneumocystis bisbenzamidines: insight into the influence of selected substituents on the in vitro activity., 8 (10): [PMID:30108719] [10.1039/C7MD00445A] |
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