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1-((E)-4-(5-carbamoyl-2-((E)-2-(1-ethyl-3-methyl-1H-pyrazol-5-yl)vinyl)-7-(3-morpholinopropoxy)-1H-benzo[d]imidazol-1-yl)but-2-enyl)-2-((E)-2-(1-ethyl-3-methyl-1H-pyrazol-5-yl)vinyl)-7-methoxy-1H-benzo[d]imidazole-5-carboxamide ID: ALA4873707
PubChem CID: 164621202
Max Phase: Preclinical
Molecular Formula: C44H53N11O5
Molecular Weight: 815.98
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCn1nc(C)cc1/C=C/c1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(/C=C/c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
Standard InChI: InChI=1S/C44H53N11O5/c1-6-54-33(23-29(3)49-54)11-13-39-47-35-25-31(43(45)56)27-37(58-5)41(35)52(39)16-8-9-17-53-40(14-12-34-24-30(4)50-55(34)7-2)48-36-26-32(44(46)57)28-38(42(36)53)60-20-10-15-51-18-21-59-22-19-51/h8-9,11-14,23-28H,6-7,10,15-22H2,1-5H3,(H2,45,56)(H2,46,57)/b9-8+,13-11+,14-12+
Standard InChI Key: XYMCLVCQZUBCSR-FDMFJMJNSA-N
Molfile:
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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: 815.98Molecular Weight (Monoisotopic): 815.4231AlogP: 5.34#Rotatable Bonds: 18Polar Surface Area: 188.39Molecular Species: NEUTRALHBA: 14HBD: 2#RO5 Violations: 3HBA (Lipinski): 16HBD (Lipinski): 4#RO5 Violations (Lipinski): 3CX Acidic pKa: 13.44CX Basic pKa: 7.07CX LogP: 3.37CX LogD: 3.20Aromatic Rings: 6Heavy Atoms: 60QED Weighted: 0.08Np Likeness Score: -0.87
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 ]
