| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4204281
Max Phase: Preclinical
Molecular Formula: C96H177N23O23
Molecular Weight: 2021.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
Standard InChI: InChI=1S/C96H177N23O23/c1-57(2)51-71(115-84(128)68(35-23-30-42-99)109-83(127)66(33-21-28-40-97)107-76(121)56-142-50-49-141-48-47-140-46-45-102)85(129)104-62(11)78(122)108-67(34-22-29-41-98)82(126)103-63(12)79(123)114-74(54-60(7)8)88(132)117-77(61(9)10)91(135)116-75(55-120)90(134)119-96(16)39-27-20-18-17-19-26-38-95(15,93(138)105-65(14)81(125)113-73(53-59(5)6)87(131)111-70(92(136)137)37-25-32-44-101)118-89(133)69(36-24-31-43-100)110-86(130)72(52-58(3)4)112-80(124)64(13)106-94(96)139/h17-18,57-75,77,120H,19-56,97-102H2,1-16H3,(H,103,126)(H,104,129)(H,105,138)(H,106,139)(H,107,121)(H,108,122)(H,109,127)(H,110,130)(H,111,131)(H,112,124)(H,113,125)(H,114,123)(H,115,128)(H,116,135)(H,117,132)(H,118,133)(H,119,134)(H,136,137)/b18-17+/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,77-,95-,96-/m0/s1
Standard InChI Key: HVPNFTRGBIFUKY-GJBVVGORSA-N
Associated Targets(Human)
PRKAR2B Tchem cAMP-dependent protein kinase type II-beta regulatory subunit (13 Activities)
PRKAR2A Tchem cAMP-dependent protein kinase type II-alpha regulatory subunit (246 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PRKAR1B Tbio cAMP-dependent protein kinase type I-beta regulatory subunit (13 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PRKAR1A Tbio cAMP-dependent protein kinase type I-alpha regulatory subunit (18 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 2021.61 | Molecular Weight (Monoisotopic): 2020.3388 | 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: |
References
| 1. Bendzunas NG, Dörfler S, Autenrieth K, Bertinetti D, Machal EMF, Kennedy EJ, Herberg FW.. (2018) Investigating PKA-RII specificity using analogs of the PKA:AKAP peptide inhibitor STAD-2., 26 (6): [PMID:29449124] [10.1016/j.bmc.2018.02.001] |
Source
Source(1):