ID: ALA4779258
PubChem CID: 162662387
Max Phase: Preclinical
Molecular Formula: C58H87N9O9S2
Molecular Weight: 1118.52
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1(C)CN2C(CS/C(=N\[C@H]3CC[C@H](CNC(=O)COCC(=O)NCCCCCCCCNC(=O)COCC(=O)N[C@@H]4CC[C@@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CCN6CC5CC5)[C@H]4O8)CC3)NC3CCCCC3)=CSC2=N1
Standard InChI: InChI=1S/C58H87N9O9S2/c1-56(2)37-67-43(36-78-55(67)65-56)35-77-54(62-41-12-8-7-9-13-41)63-42-19-16-38(17-20-42)29-61-49(71)33-74-31-47(69)59-25-10-5-3-4-6-11-26-60-48(70)32-75-34-50(72)64-44-22-23-58(73)46-28-40-18-21-45(68)52-51(40)57(58,53(44)76-52)24-27-66(46)30-39-14-15-39/h18,21,36,38-39,41-42,44,46,53,68,73H,3-17,19-20,22-35,37H2,1-2H3,(H,59,69)(H,60,70)(H,61,71)(H,62,63)(H,64,72)/t38-,42-,44-,46-,53+,57+,58-/m1/s1
Standard InChI Key: AHZCFQUPPKYXGI-KLFIWJCISA-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: 1118.52 | Molecular Weight (Monoisotopic): 1117.6068 | 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. Ma H,Wang H,Li M,Barreto-de-Souza V,Reinecke BA,Gunta R,Zheng Y,Kang G,Nassehi N,Zhang H,An J,Selley DE,Hauser KF,Zhang Y. (2020) Bivalent Ligand Aiming Putative Mu Opioid Receptor and Chemokine Receptor CXCR4 Dimers in Opioid Enhanced HIV-1 Entry., 11 (11): [PMID:33214847] [10.1021/acsmedchemlett.0c00444] |
Source(1):