(E)-2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonylimino)-1-((E)-4-((E)-2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonylimino)-7-(3-morpholinopropoxy)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-benzo[d]imidazol-1-yl)but-2-enyl)-7-methoxy-2,3-dihydro-1H-benzo[d]imidazole-5-carboxamide

ID: ALA4875106

PubChem CID: 164628459

Max Phase: Preclinical

Molecular Formula: C43H51N15O6

Molecular Weight: 873.98

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(-c3ncn[nH]3)cc(OCCCN3CCOCC3)c21

Standard InChI: InChI=1S/C43H51N15O6/c1-6-57-32(19-26(3)52-57)40(60)49-42-47-30-21-28(38(44)59)23-34(62-5)36(30)55(42)12-8-9-13-56-37-31(48-43(56)50-41(61)33-20-27(4)53-58(33)7-2)22-29(39-45-25-46-51-39)24-35(37)64-16-10-11-54-14-17-63-18-15-54/h8-9,19-25H,6-7,10-18H2,1-5H3,(H2,44,59)(H,45,46,51)(H,47,49,60)(H,48,50,61)/b9-8+

Standard InChI Key: DZHRNULWEZQXNB-CMDGGOBGSA-N

Molfile:

 
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M  END

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

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

Calculated Properties

Molecular Weight: 873.98	Molecular Weight (Monoisotopic): 873.4147	AlogP: 3.03	#Rotatable Bonds: 16
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: 6.96	CX LogP: 1.21	CX LogD: 1.05
Aromatic Rings: 7	Heavy Atoms: 64	QED Weighted: 0.08	Np Likeness Score: -1.15

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]

(E)-2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonylimino)-1-((E)-4-((E)-2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonylimino)-7-(3-morpholinopropoxy)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-benzo[d]imidazol-1-yl)but-2-enyl)-7-methoxy-2,3-dihydro-1H-benzo[d]imidazole-5-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source