| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4215956
Max Phase: Preclinical
Molecular Formula: C99H175N23O23
Molecular Weight: 2055.63
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](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/C99H175N23O23/c1-60(2)54-74(117-87(131)71(38-24-31-45-102)112-85(129)69(36-22-29-43-100)110-79(124)59-145-53-52-144-51-50-143-49-48-105)88(132)106-64(9)81(125)111-70(37-23-30-44-101)86(130)118-77(57-68-34-20-19-21-35-68)89(133)107-65(10)84(128)120-80(63(7)8)94(138)119-78(58-123)93(137)122-99(14)42-28-18-16-15-17-27-41-98(13,96(141)108-67(12)83(127)116-76(56-62(5)6)91(135)114-73(95(139)140)40-26-33-47-104)121-92(136)72(39-25-32-46-103)113-90(134)75(55-61(3)4)115-82(126)66(11)109-97(99)142/h15-16,19-21,34-35,60-67,69-78,80,123H,17-18,22-33,36-59,100-105H2,1-14H3,(H,106,132)(H,107,133)(H,108,141)(H,109,142)(H,110,124)(H,111,125)(H,112,129)(H,113,134)(H,114,135)(H,115,126)(H,116,127)(H,117,131)(H,118,130)(H,119,138)(H,120,128)(H,121,136)(H,122,137)(H,139,140)/b16-15+/t64-,65-,66-,67-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,98-,99-/m0/s1
Standard InChI Key: MINYDVTYWRNOFN-QQBWXSFDSA-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: 2055.63 | Molecular Weight (Monoisotopic): 2054.3231 | 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):