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

ID: ALA4876319

PubChem CID: 155817513

Product Number: E609214, Order Now?

Max Phase: Preclinical

Molecular Formula: C43H51N15O6

Molecular Weight: 873.98

Molecule Type: Unknown

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(C(N)=O)cc(OCCCN3CCOCC3)c21

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

Standard InChI Key:  RZBQZKAZIZWIRZ-CMDGGOBGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Alternative Forms:

   

   ALA4876319

   ---

2. Parent:

   

   ALA4876319

   (E)-2-((1-Ethyl-3-methyl-1H-pyrazole-5-carbonyl)imino)-1-((E)-4-((E)-2-((1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)imino)-7-methoxy-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-benzo[d]imidazol-1-yl)but-2-en-1-yl)-7-(3-morpholinopropoxy)-2,3-dihydro-1H-benzo[d]

Molecule Features

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: 6.94

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]

2. Niu J, Bai H, Li Z, Gao Y, Zhang Y, Wang X, Yang Y, Xu Y, Geng M, Xie Z, Zhou B..  (2022)  Discovery of novel Thieno[2,3-d]imidazole derivatives as agonists of human STING for antitumor immunotherapy using systemic administration.,  238  [PMID:35671593] [10.1016/j.ejmech.2022.114482]

Source

Source(1):

• Scientific Literature