| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4211816
Max Phase: Preclinical
Molecular Formula: C99H174N22O23
Molecular Weight: 2040.61
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](Cc2ccccc2)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](C)C(=O)O
Standard InChI: InChI=1S/C99H174N22O23/c1-59(2)52-73(88(131)106-67(14)95(138)139)113-82(125)65(12)107-96(140)98(15)40-28-19-17-18-20-29-41-99(16,97(141)108-66(13)83(126)114-75(54-61(5)6)89(132)112-72(92(135)120-98)39-27-33-45-103)121-93(136)78(57-122)118-94(137)80(63(9)10)119-91(134)76(55-62(7)8)116-90(133)77(56-68-34-22-21-23-35-68)117-85(128)70(37-25-31-43-101)110-81(124)64(11)105-87(130)74(53-60(3)4)115-86(129)71(38-26-32-44-102)111-84(127)69(36-24-30-42-100)109-79(123)58-144-51-50-143-49-48-142-47-46-104/h17-18,21-23,34-35,59-67,69-78,80,122H,19-20,24-33,36-58,100-104H2,1-16H3,(H,105,130)(H,106,131)(H,107,140)(H,108,141)(H,109,123)(H,110,124)(H,111,127)(H,112,132)(H,113,125)(H,114,126)(H,115,129)(H,116,133)(H,117,128)(H,118,137)(H,119,134)(H,120,135)(H,121,136)(H,138,139)/b18-17+/t64-,65-,66-,67-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,98-,99-/m0/s1
Standard InChI Key: RHIZPISTBHVEAP-ZFUKXJEBSA-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: 2040.61 | Molecular Weight (Monoisotopic): 2039.3122 | 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):