ID: ALA3898191
Chembl Id: CHEMBL3898191
PubChem CID: 46959887
Max Phase: Preclinical
Molecular Formula: C19H22N4O3S
Molecular Weight: 386.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN(C(=O)c1ccc(COC)o1)c1nc2c(s1)CCc1c-2cnn1C
Standard InChI: InChI=1S/C19H22N4O3S/c1-4-9-23(18(24)15-7-5-12(26-15)11-25-3)19-21-17-13-10-20-22(2)14(13)6-8-16(17)27-19/h5,7,10H,4,6,8-9,11H2,1-3H3
Standard InChI Key: IYASUGXRODSYKG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 386.48 | Molecular Weight (Monoisotopic): 386.1413 | AlogP: 3.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.39 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.00 | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -2.22 |
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source(1):
