| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4279811
Max Phase: Preclinical
Molecular Formula: C18H22Cl2N6O2S
Molecular Weight: 384.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.N=C(N)c1ccc(NC(=O)CSCC(=O)Nc2ccc(C(=N)N)cc2)cc1
Standard InChI: InChI=1S/C18H20N6O2S.2ClH/c19-17(20)11-1-5-13(6-2-11)23-15(25)9-27-10-16(26)24-14-7-3-12(4-8-14)18(21)22;;/h1-8H,9-10H2,(H3,19,20)(H3,21,22)(H,23,25)(H,24,26);2*1H
Standard InChI Key: AFYVTNILOXEIOF-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
Associated Targets(non-human)
Pneumocystis carinii 749 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Luciferin 4-monooxygenase 66902 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 384.47 | Molecular Weight (Monoisotopic): 384.1368 | AlogP: 1.57 | #Rotatable Bonds: 8 |
| Polar Surface Area: 157.94 | Molecular Species: BASE | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.20 | CX Basic pKa: 11.80 | CX LogP: 0.01 | CX LogD: -4.55 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.30 | Np Likeness Score: -0.92 |
References
| 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] |
Source
Source(1):