(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)-2,3-dihydro-1H-benzofuro[6,7-d]imidazole-5-carboxamide

ID: ALA4879052

PubChem CID: 164626257

Max Phase: Preclinical

Molecular Formula: C38H38N14O5

Molecular Weight: 770.81

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)c3ccoc3c21

Standard InChI:  InChI=1S/C38H38N14O5/c1-6-51-27(14-20(3)47-51)35(54)44-37-42-25-16-22(34-40-19-41-46-34)17-29(56-5)30(25)49(37)11-8-9-12-50-31-26(18-24(33(39)53)23-10-13-57-32(23)31)43-38(50)45-36(55)28-15-21(4)48-52(28)7-2/h8-10,13-19H,6-7,11-12H2,1-5H3,(H2,39,53)(H,40,41,46)(H,42,44,54)(H,43,45,55)/b9-8+

Standard InChI Key:  WFHZRCQCCFERKP-CMDGGOBGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4879052

   ---

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: 770.81

Molecular Weight (Monoisotopic): 770.3150

AlogP: 3.68

#Rotatable Bonds: 11

Polar Surface Area: 242.97

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.18

CX Basic pKa: 2.67

CX LogP: 1.66

CX LogD: 1.66

Aromatic Rings: 8

Heavy Atoms: 57

QED Weighted: 0.14

Np Likeness Score: -0.79

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]

Source

Source(1):

• Scientific Literature