ID: ALA4578721
Cas Number: 159432-28-7
PubChem CID: 10169886
Product Number: A421908, Order Now?
Max Phase: Preclinical
Molecular Formula: C39H60N12O11
Molecular Weight: 872.98
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C)C(=O)O
Standard InChI: InChI=1S/C39H60N12O11/c1-6-20(4)31(37(60)49-28(15-23-17-43-18-45-23)34(57)46-21(5)38(61)62)51-35(58)27(14-22-9-11-24(52)12-10-22)48-36(59)30(19(2)3)50-33(56)26(8-7-13-44-39(41)42)47-32(55)25(40)16-29(53)54/h9-12,17-21,25-28,30-31,52H,6-8,13-16,40H2,1-5H3,(H,43,45)(H,46,57)(H,47,55)(H,48,59)(H,49,60)(H,50,56)(H,51,58)(H,53,54)(H,61,62)(H4,41,42,44)/t20-,21+,25-,26-,27-,28-,30-,31-/m0/s1
Standard InChI Key: GZSZZUXDAPDPOR-NGIFJXEWSA-N
Molfile:
RDKit 2D
62 63 0 0 0 0 0 0 0 0999 V2000
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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: 872.98 | Molecular Weight (Monoisotopic): 872.4505 | AlogP: -2.32 | #Rotatable Bonds: 26 |
| Polar Surface Area: 386.03 | Molecular Species: ZWITTERION | HBA: 12 | HBD: 14 |
| #RO5 Violations: 3 | HBA (Lipinski): 23 | HBD (Lipinski): 16 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.33 | CX Basic pKa: 11.46 | CX LogP: -6.61 | CX LogD: -6.58 |
| Aromatic Rings: 2 | Heavy Atoms: 62 | QED Weighted: 0.03 | Np Likeness Score: 0.19 |
| 1. Juillerat-Jeanneret L.. (2020) The Other Angiotensin II Receptor: AT2R as a Therapeutic Target., 63 (5): [PMID:32030982] [10.1021/acs.jmedchem.9b01780] |
Source(1):