(E)-4-(5-carbamoyl-1-(4-(5-carbamoyl-2-(3-carboxypropanoyl)-7-(3-morpholinopropoxy)-1H-benzo[d]imidazol-1-yl)but-2-enyl)-7-methoxy-1H-benzo[d]imidazol-2-yl)-4-oxobutanoic acid

ID: ALA4870056

PubChem CID: 164622906

Max Phase: Preclinical

Molecular Formula: C36H41N7O11

Molecular Weight: 747.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(N)=O)cc2nc(C(=O)CCC(=O)O)n(C/C=C/Cn3c(C(=O)CCC(=O)O)nc4cc(C(N)=O)cc(OCCCN5CCOCC5)c43)c12

Standard InChI:  InChI=1S/C36H41N7O11/c1-52-27-19-21(33(37)50)17-23-31(27)42(35(39-23)25(44)5-7-29(46)47)10-2-3-11-43-32-24(40-36(43)26(45)6-8-30(48)49)18-22(34(38)51)20-28(32)54-14-4-9-41-12-15-53-16-13-41/h2-3,17-20H,4-16H2,1H3,(H2,37,50)(H2,38,51)(H,46,47)(H,48,49)/b3-2+

Standard InChI Key:  QAHDADNVANEXQC-NSCUHMNNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4870056

   ---

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: 747.76

Molecular Weight (Monoisotopic): 747.2864

AlogP: 2.04

#Rotatable Bonds: 20

Polar Surface Area: 261.49

Molecular Species: ACID

HBA: 14

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.42

CX Basic pKa: 6.37

CX LogP: -3.06

CX LogD: -6.55

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.06

Np Likeness Score: -0.56

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