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4-(5-carbamoyl-1-((E)-4-((E)-5-carbamoyl-2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonylimino)-7-methoxy-2,3-dihydro-1H-benzo[d]imidazol-1-yl)but-2-enyl)-7-(3-morpholinopropoxy)-1H-benzo[d]imidazol-2-yl)-4-oxobutanoic acid ID: ALA4876383
PubChem CID: 164625970
Max Phase: Preclinical
Molecular Formula: C39H46N10O9
Molecular Weight: 798.86
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)=O)cc(OC)c2n1C/C=C/Cn1c(C(=O)CCC(=O)O)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
Standard InChI: InChI=1S/C39H46N10O9/c1-4-49-28(18-23(2)45-49)38(55)44-39-43-27-20-24(35(40)53)21-30(56-3)33(27)48(39)12-6-5-11-47-34-26(42-37(47)29(50)8-9-32(51)52)19-25(36(41)54)22-31(34)58-15-7-10-46-13-16-57-17-14-46/h5-6,18-22H,4,7-17H2,1-3H3,(H2,40,53)(H2,41,54)(H,51,52)(H,43,44,55)/b6-5+
Standard InChI Key: LOIYJPCVTBRQJB-AATRIKPKSA-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: 798.86Molecular Weight (Monoisotopic): 798.3449AlogP: 2.20#Rotatable Bonds: 18Polar Surface Area: 257.27Molecular Species: ACIDHBA: 14HBD: 4#RO5 Violations: 2HBA (Lipinski): 19HBD (Lipinski): 6#RO5 Violations (Lipinski): 3CX Acidic pKa: 3.72CX Basic pKa: 6.37CX LogP: -2.30CX LogD: -3.03Aromatic Rings: 5Heavy Atoms: 58QED Weighted: 0.06Np Likeness Score: -1.12
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 ]
