| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1935639
Max Phase: Preclinical
Molecular Formula: C22H30Cl2N6O2
Molecular Weight: 408.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.N=C(N)c1ccc(C(=O)NCCCCCCNC(=O)c2ccc(C(=N)N)cc2)cc1
Standard InChI: InChI=1S/C22H28N6O2.2ClH/c23-19(24)15-5-9-17(10-6-15)21(29)27-13-3-1-2-4-14-28-22(30)18-11-7-16(8-12-18)20(25)26;;/h5-12H,1-4,13-14H2,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30);2*1H
Standard InChI Key: VDJQGHDGMIZSGF-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 |
|---|
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: 408.51 | Molecular Weight (Monoisotopic): 408.2274 | AlogP: 1.97 | #Rotatable Bonds: 11 |
| 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: 1.23 | CX LogD: -3.54 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.19 | Np Likeness Score: -0.28 |
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):