ID: ALA5206416
Chembl Id: CHEMBL5206416
PubChem CID: 168297396
Max Phase: Preclinical
Molecular Formula: C52H70N10O14
Molecular Weight: 1059.19
Associated Items:
Canonical SMILES: COc1ccc(CN(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)CCCCCNC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN=[N+]=[N-])cc1OC
Standard InChI: InChI=1S/C52H70N10O14/c1-75-42-23-21-37(33-43(42)76-2)34-62(30-13-11-19-38(50(70)71)59-52(74)60-39(51(72)73)22-26-47(66)67)46(65)20-10-5-12-27-54-44(63)24-25-45(64)57-41(32-36-17-8-4-9-18-36)49(69)58-40(31-35-15-6-3-7-16-35)48(68)55-28-14-29-56-61-53/h3-4,6-9,15-18,21,23,33,38-41H,5,10-14,19-20,22,24-32,34H2,1-2H3,(H,54,63)(H,55,68)(H,57,64)(H,58,69)(H,66,67)(H,70,71)(H,72,73)(H2,59,60,74)/t38-,39-,40-,41-/m0/s1
Standard InChI Key: WSRZTFANDJENBX-MFDNGWNGSA-N
| 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: | 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: 1059.19 | Molecular Weight (Monoisotopic): 1058.5073 | 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. Zyk NY, Ber AP, Nimenko EA, Shafikov RR, Evteev SA, Petrov SA, Uspenskaya AA, Dashkova NS, Ivanenkov YA, Skvortsov DA, Beloglazkina EK, Majouga AG, Machulkin AE.. (2022) Synthesis and initial in vitro evaluation of PSMA-targeting ligands with a modified aromatic moiety at the lysine ε-nitrogen atom., 71 [PMID:35661685] [10.1016/j.bmcl.2022.128840] |
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