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(E)-N-(5-cyano-1-((E)-4-((E)-5-cyano-2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonylimino)-7-(3-morpholinopropoxy)-2,3-dihydro-1H-benzo[d]imidazol-1-yl)but-2-enyl)-7-methoxy-1H-benzo[d]imidazol-2(3H)-ylidene)-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide ID: ALA4879248
PubChem CID: 164626431
Max Phase: Preclinical
Molecular Formula: C42H47N13O5
Molecular Weight: 813.92
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C#N)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C#N)cc(OCCCN3CCOCC3)c21
Standard InChI: InChI=1S/C42H47N13O5/c1-6-54-33(19-27(3)49-54)39(56)47-41-45-31-21-29(25-43)23-35(58-5)37(31)52(41)12-8-9-13-53-38-32(46-42(53)48-40(57)34-20-28(4)50-55(34)7-2)22-30(26-44)24-36(38)60-16-10-11-51-14-17-59-18-15-51/h8-9,19-24H,6-7,10-18H2,1-5H3,(H,45,47,56)(H,46,48,57)/b9-8+
Standard InChI Key: SNHBRKRIZPHIRT-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: 813.92Molecular Weight (Monoisotopic): 813.3823AlogP: 3.89#Rotatable Bonds: 14Polar Surface Area: 214.45Molecular Species: NEUTRALHBA: 14HBD: 2#RO5 Violations: 2HBA (Lipinski): 18HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 6.97CX LogP: 2.43CX LogD: 2.29Aromatic Rings: 6Heavy Atoms: 60QED Weighted: 0.12Np Likeness Score: -1.07
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 ]
