| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4871204
Max Phase: Preclinical
Molecular Formula: C45H55N15O6
Molecular Weight: 902.03
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(-c3ncn[nH]3)cc(OC)c2n1[C@H]1CC[C@H](n2/c(=N/C(=O)c3cc(C)nn3CC)[nH]c3cc(C(N)=O)cc(OCCCN4CCOCC4)c32)CC1
Standard InChI: InChI=1S/C45H55N15O6/c1-6-57-34(19-26(3)54-57)42(62)51-44-50-33-22-29(41-47-25-48-53-41)24-36(64-5)38(33)59(44)30-9-11-31(12-10-30)60-39-32(49-45(60)52-43(63)35-20-27(4)55-58(35)7-2)21-28(40(46)61)23-37(39)66-16-8-13-56-14-17-65-18-15-56/h19-25,30-31H,6-18H2,1-5H3,(H2,46,61)(H,47,48,53)(H,49,52,63)(H,50,51,62)/t30-,31-
Standard InChI Key: QYQWMKKPFXQWFI-YALZGCRRSA-N
Associated Targets(Human)
Stimulator of interferon genes protein 1885 Activities
Associated Targets(non-human)
Stimulator of interferon genes protein 255 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: 902.03 | Molecular Weight (Monoisotopic): 901.4460 | AlogP: 4.13 | #Rotatable Bonds: 14 |
| Polar Surface Area: 251.53 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 21 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.18 | CX Basic pKa: 6.94 | CX LogP: 1.78 | CX LogD: 1.63 |
| Aromatic Rings: 7 | Heavy Atoms: 66 | QED Weighted: 0.11 | Np Likeness Score: -1.14 |
References
| 1. Song Z, Wang X, Zhang Y, Gu W, Shen A, Ding C, Li H, Xiao R, Geng M, Xie Z, Zhang A.. (2021) Structure-Activity Relationship Study of Amidobenzimidazole Analogues Leading to Potent and Systemically Administrable Stimulator of Interferon Gene (STING) Agonists., 64 (3.0): [PMID:33470814] [10.1021/acs.jmedchem.0c01900] |
Source
Source(1):