(E)-1-ethyl-N-(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-5-(1H-1,2,4-triazol-5-yl)-1H-benzo[d]imidazol-2(3H)-ylidene)-3-methyl-1H-pyrazole-5-carboxamide

ID: ALA4874665

PubChem CID: 164625683

Max Phase: Preclinical

Molecular Formula: C44H51N17O5

Molecular Weight: 898.01

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(-c3ncn[nH]3)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/C44H51N17O5/c1-6-60-33(19-27(3)55-60)41(62)51-43-49-31-21-29(39-45-25-47-53-39)23-35(64-5)37(31)58(43)12-8-9-13-59-38-32(50-44(59)52-42(63)34-20-28(4)56-61(34)7-2)22-30(40-46-26-48-54-40)24-36(38)66-16-10-11-57-14-17-65-18-15-57/h8-9,19-26H,6-7,10-18H2,1-5H3,(H,45,47,53)(H,46,48,54)(H,49,51,62)(H,50,52,63)/b9-8+

Standard InChI Key: CKFUSIJOZIKPSU-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: 898.01	Molecular Weight (Monoisotopic): 897.4259	AlogP: 3.72	#Rotatable Bonds: 16
Polar Surface Area: 250.01	Molecular Species: NEUTRAL	HBA: 16	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 22	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.87	CX Basic pKa: 6.94	CX LogP: 2.00	CX LogD: 1.82
Aromatic Rings: 8	Heavy Atoms: 66	QED Weighted: 0.08	Np Likeness Score: -1.02

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)-1-ethyl-N-(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-5-(1H-1,2,4-triazol-5-yl)-1H-benzo[d]imidazol-2(3H)-ylidene)-3-methyl-1H-pyrazole-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