ID: ALA3937630
Chembl Id: CHEMBL3937630
PubChem CID: 71680304
Max Phase: Preclinical
Molecular Formula: C24H23N7OS
Molecular Weight: 457.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21
Standard InChI: InChI=1S/C24H23N7OS/c1-16-13-30(24-21(26-15-33-24)22-27-18-6-2-3-7-19(18)28-22)11-12-31(16)20(32)14-29-10-8-17-5-4-9-25-23(17)29/h2-10,15-16H,11-14H2,1H3,(H,27,28)/t16-/m0/s1
Standard InChI Key: ZMFVJFWPPDAJQI-INIZCTEOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 457.56 | Molecular Weight (Monoisotopic): 457.1685 | AlogP: 3.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.94 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.21 | CX Basic pKa: 4.48 | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -1.46 |
| 1. (2016) 4-(benzoimidazol-2-yl)-thiazole compounds and related aza derivatives, |
| 2. Andrews SP, Cox RJ.. (2016) Small Molecule CXCR3 Antagonists., 59 (7): [PMID:26535614] [10.1021/acs.jmedchem.5b01337] |
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