| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4640909
Max Phase: Preclinical
Molecular Formula: C25H26Cl2F3N7
Molecular Weight: 552.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(CCC(F)(F)F)C4)C3)nc21
Standard InChI: InChI=1S/C25H26Cl2F3N7/c1-15(19-5-4-18(26)9-20(19)27)37-24-23(21(10-31)34-37)32-11-22(33-24)36-13-17(14-36)16-3-2-7-35(12-16)8-6-25(28,29)30/h4-5,9,11,15-17H,2-3,6-8,12-14H2,1H3/t15-,16+/m1/s1
Standard InChI Key: KGFKWWUWKDTEFH-CVEARBPZSA-N
Associated Targets(Human)
C-C chemokine receptor type 4 2819 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: 552.43 | Molecular Weight (Monoisotopic): 551.1579 | AlogP: 5.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.87 | Molecular Species: BASE | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.89 | CX LogP: 5.45 | CX LogD: 3.95 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.39 | Np Likeness Score: -1.37 |
References
| 1. Robles O, Jackson JJ, Marshall L, Talay O, Chian D, Cutler G, Diokno R, Hu DX, Jacobson S, Karbarz E, Kassner PD, Ketcham JM, McKinnell J, Meleza C, Reilly MK, Riegler E, Shunatona HP, Wadsworth A, Younai A, Brockstedt DG, Wustrow DJ, Zibinsky M.. (2020) Novel Piperidinyl-Azetidines as Potent and Selective CCR4 Antagonists Elicit Antitumor Response as a Single Agent and in Combination with Checkpoint Inhibitors., 63 (15): [PMID:32667798] [10.1021/acs.jmedchem.0c00988] |
Source
Source(1):