| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1935638
Max Phase: Preclinical
Molecular Formula: C21H28Cl2N6O2
Molecular Weight: 394.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.N=C(N)c1ccc(C(=O)NCCCCCNC(=O)c2ccc(C(=N)N)cc2)cc1
Standard InChI: InChI=1S/C21H26N6O2.2ClH/c22-18(23)14-4-8-16(9-5-14)20(28)26-12-2-1-3-13-27-21(29)17-10-6-15(7-11-17)19(24)25;;/h4-11H,1-3,12-13H2,(H3,22,23)(H3,24,25)(H,26,28)(H,27,29);2*1H
Standard InChI Key: NOOOJXKRVOHGGJ-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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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 394.48 | Molecular Weight (Monoisotopic): 394.2117 | AlogP: 1.58 | #Rotatable Bonds: 10 |
| Polar Surface Area: 157.94 | Molecular Species: BASE | HBA: 4 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.24 | CX LogP: 0.79 | CX LogD: -3.98 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.21 | Np Likeness Score: -0.29 |
References
| 1. Maciejewska D, Zabinski J, Kaźmierczak P, Rezler M, Krassowska-Świebocka B, Collins MS, Cushion MT.. (2012) Analogs of pentamidine as potential anti-Pneumocystis chemotherapeutics., 48 [PMID:22200403] [10.1016/j.ejmech.2011.12.010] |
Source
Source(1):