| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4646912
Max Phase: Preclinical
Molecular Formula: C25H29N5O4S
Molecular Weight: 495.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C(=O)c1ccc(S(C)(=O)=O)cc1)C1CCN(C(=O)c2ccccc2Nc2ccnn2C)CC1
Standard InChI: InChI=1S/C25H29N5O4S/c1-28(24(31)18-8-10-20(11-9-18)35(3,33)34)19-13-16-30(17-14-19)25(32)21-6-4-5-7-22(21)27-23-12-15-26-29(23)2/h4-12,15,19,27H,13-14,16-17H2,1-3H3
Standard InChI Key: QPTAGGDGRGMLGP-UHFFFAOYSA-N
Associated Targets(Human)
Smoothened homolog 1371 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: 495.61 | Molecular Weight (Monoisotopic): 495.1940 | AlogP: 2.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.26 | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.56 | Np Likeness Score: -1.95 |
References
| 1. Ji D, Zhang W, Xu Y, Zhang JJ.. (2020) Design, synthesis and biological evaluation of anthranilamide derivatives as potent SMO inhibitors., 28 (6): [PMID:32063403] [10.1016/j.bmc.2020.115354] |
Source
Source(1):