ID: ALA4876948
PubChem CID: 164625779
Max Phase: Preclinical
Molecular Formula: C54H71Cl2N5O8S
Molecular Weight: 1021.16
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(O)(CCCCCCOCCOCc1cn(CCOCCS(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(Cl)c2)nn1)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C54H71Cl2N5O8S/c1-52-22-19-40(62)32-37(52)11-14-42-45-16-18-50(53(45,2)23-20-46(42)52)54(3,64)21-7-4-5-9-26-67-28-29-69-36-39-35-61(60-59-39)25-27-68-30-31-70(65,66)41-13-15-43(48(56)34-41)51(63)58-38-12-17-47(55)44(33-38)49-10-6-8-24-57-49/h6,8,10-13,15,17,24,33-35,40,42,45-46,50,62,64H,4-5,7,9,14,16,18-23,25-32,36H2,1-3H3,(H,58,63)/t40-,42-,45-,46-,50?,52-,53-,54?/m0/s1
Standard InChI Key: HFGQYGCZRZCIHW-KWTLRHHPSA-N
Molfile:
RDKit 2D
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M END| 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: Unknown | 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: 1021.16 | Molecular Weight (Monoisotopic): 1019.4400 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Zhao F, Wu Y, Zhou F, Xue D, Zhao S, Lu W, Liu X, Hu T, Qiu Y, Li R, Gu T, Xu Y, Xu F, Zhong G, Jiang Z, Zhao S, Tao H.. (2021) Elucidation of Distinct Modular Assemblies of Smoothened Receptor by Bitopic Ligand Measurement., 64 (18.0): [PMID:34492176] [10.1021/acs.jmedchem.1c01220] |
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