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(E)-1-ethyl-N-(1-((E)-4-((E)-2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonylimino)-5-(1H-imidazol-2-yl)-7-(3-morpholinopropoxy)-2,3-dihydro-1H-benzo[d]imidazol-1-yl)but-2-enyl)-5-(1H-imidazol-2-yl)-7-methoxy-1H-benzo[d]imidazol-2(3H)-ylidene)-3-methyl-1H-pyrazole-5-carboxamide ID: ALA4878997
PubChem CID: 164628783
Max Phase: Preclinical
Molecular Formula: C46H53N15O5
Molecular Weight: 896.03
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(-c3ncc[nH]3)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(-c3ncc[nH]3)cc(OCCCN3CCOCC3)c21
Standard InChI: InChI=1S/C46H53N15O5/c1-6-60-35(23-29(3)55-60)43(62)53-45-51-33-25-31(41-47-11-12-48-41)27-37(64-5)39(33)58(45)16-8-9-17-59-40-34(52-46(59)54-44(63)36-24-30(4)56-61(36)7-2)26-32(42-49-13-14-50-42)28-38(40)66-20-10-15-57-18-21-65-22-19-57/h8-9,11-14,23-28H,6-7,10,15-22H2,1-5H3,(H,47,48)(H,49,50)(H,51,53,62)(H,52,54,63)/b9-8+
Standard InChI Key: MSMWMHBGCZXURC-CMDGGOBGSA-N
Molfile:
RDKit 2D
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M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 896.03Molecular Weight (Monoisotopic): 895.4354AlogP: 4.93#Rotatable Bonds: 16Polar Surface Area: 224.23Molecular Species: NEUTRALHBA: 14HBD: 4#RO5 Violations: 2HBA (Lipinski): 20HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: 12.34CX Basic pKa: 7.13CX LogP: 2.53CX LogD: 2.33Aromatic Rings: 8Heavy Atoms: 66QED Weighted: 0.08Np Likeness Score: -0.94
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 ]
