| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4583870
Max Phase: Preclinical
Molecular Formula: C21H23ClN4O3S
Molecular Weight: 446.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC(NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1ccc(S(C)(=O)=O)nc1
Standard InChI: InChI=1S/C21H23ClN4O3S/c1-4-5-19(15-6-11-20(23-12-15)30(3,28)29)25-21(27)18-13-24-26(14(18)2)17-9-7-16(22)8-10-17/h6-13,19H,4-5H2,1-3H3,(H,25,27)
Standard InChI Key: AVBKYOMZBJTXMU-UHFFFAOYSA-N
Associated Targets(Human)
C-C chemokine receptor type 1 1730 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: 446.96 | Molecular Weight (Monoisotopic): 446.1179 | AlogP: 3.90 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.57 | CX Basic pKa: 1.17 | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -1.83 |
References
| 1. Harcken C, Sarko C, Mao C, Lord J, Raudenbush B, Razavi H, Liu P, Swinamer A, Disalvo D, Lee T, Lin S, Kukulka A, Grbic H, Patel M, Patel M, Fletcher K, Joseph D, White D, Amodeo L, Berg K, Brown M, Thomson DS.. (2019) Discovery and optimization of pyrazole amides as antagonists of CCR1., 29 (3): [PMID:30455146] [10.1016/j.bmcl.2018.11.015] |
Source
Source(1):