| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4638832
Max Phase: Preclinical
Molecular Formula: C31H31Cl2N5
Molecular Weight: 544.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCC/N=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
Standard InChI: InChI=1S/C31H31Cl2N5/c1-3-37(4-2)19-7-18-34-27-21-31-29(20-28(27)35-24-14-10-22(32)11-15-24)36-26-8-5-6-9-30(26)38(31)25-16-12-23(33)13-17-25/h5-6,8-17,20-21,35H,3-4,7,18-19H2,1-2H3/b34-27-
Standard InChI Key: GYMNTCKUAQFLAA-YLHCSOALSA-N
Associated Targets(non-human)
Mycobacterium leprae 477 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 544.53 | Molecular Weight (Monoisotopic): 543.1957 | AlogP: 7.81 | #Rotatable Bonds: 9 |
| Polar Surface Area: 45.45 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.82 | CX LogP: 7.32 | CX LogD: 4.92 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.15 | Np Likeness Score: -1.14 |
References
| 1. Bera S, Mondal D.. (2019) Insights of synthetic analogues of anti-leprosy agents., 27 (13): [PMID:31103404] [10.1016/j.bmc.2019.04.032] |
Source
Source(1):