| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4203735
Max Phase: Preclinical
Molecular Formula: C102H181N23O23
Molecular Weight: 2097.71
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](CCCCN)C(=O)O
Standard InChI: InChI=1S/C102H181N23O23/c1-62(2)55-76(119-89(133)73(39-25-32-46-105)114-87(131)71(37-23-30-44-103)112-82(127)61-148-54-53-147-52-51-146-50-49-108)90(134)109-67(11)84(128)113-72(38-24-31-45-104)88(132)121-80(59-70-35-21-20-22-36-70)93(137)120-79(58-65(7)8)94(138)123-83(66(9)10)97(141)122-81(60-126)96(140)125-102(15)43-29-19-17-16-18-28-42-101(14,99(144)110-69(13)86(130)118-78(57-64(5)6)92(136)116-75(98(142)143)41-27-34-48-107)124-95(139)74(40-26-33-47-106)115-91(135)77(56-63(3)4)117-85(129)68(12)111-100(102)145/h16-17,20-22,35-36,62-69,71-81,83,126H,18-19,23-34,37-61,103-108H2,1-15H3,(H,109,134)(H,110,144)(H,111,145)(H,112,127)(H,113,128)(H,114,131)(H,115,135)(H,116,136)(H,117,129)(H,118,130)(H,119,133)(H,120,137)(H,121,132)(H,122,141)(H,123,138)(H,124,139)(H,125,140)(H,142,143)/b17-16+/t67-,68-,69-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,83-,101-,102-/m0/s1
Standard InChI Key: GBHFTEDNQYKTQA-LLUHBCIQSA-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: 2097.71 | Molecular Weight (Monoisotopic): 2096.3701 | 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):