ID: ALA4861282

Max Phase: Preclinical

Molecular Formula: C44H52N14O6

Molecular Weight: 872.99

Molecule Type: Unknown

Representations

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(-c3ncc[nH]3)cc(OCCCN3CCOCC3)c21

Standard InChI:  InChI=1S/C44H52N14O6/c1-6-57-33(21-27(3)52-57)41(60)50-43-48-31-23-29(39(45)59)25-35(62-5)37(31)55(43)14-8-9-15-56-38-32(49-44(56)51-42(61)34-22-28(4)53-58(34)7-2)24-30(40-46-11-12-47-40)26-36(38)64-18-10-13-54-16-19-63-20-17-54/h8-9,11-12,21-26H,6-7,10,13-20H2,1-5H3,(H2,45,59)(H,46,47)(H,48,50,60)(H,49,51,61)/b9-8+

Standard InChI Key:  BGJMXKZYDQAUJC-CMDGGOBGSA-N

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

Properties

Molecular Weight: 872.99

Molecular Weight (Monoisotopic): 872.4194

AlogP: 3.64

#Rotatable Bonds: 16

Polar Surface Area: 238.64

Molecular Species: NEUTRAL

HBA: 14

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.63

CX Basic pKa: 7.07

CX LogP: 1.47

CX LogD: 1.30

Aromatic Rings: 7

Heavy Atoms: 64

QED Weighted: 0.08

Np Likeness Score: -1.07

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