ID: ALA4871805

Max Phase: Preclinical

Molecular Formula: C44H53N15O6

Molecular Weight: 888.01

Molecule Type: Unknown

Representations

Canonical SMILES:  CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(-c3nc(C)n[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/C44H53N15O6/c1-7-58-33(20-26(3)53-58)41(61)49-43-48-32-23-30(40-46-28(5)51-52-40)25-35(63-6)37(32)56(43)13-9-10-14-57-38-31(47-44(57)50-42(62)34-21-27(4)54-59(34)8-2)22-29(39(45)60)24-36(38)65-17-11-12-55-15-18-64-19-16-55/h9-10,20-25H,7-8,11-19H2,1-6H3,(H2,45,60)(H,46,51,52)(H,47,50,62)(H,48,49,61)/b10-9+

Standard InChI Key:  SIPHUFIKPCNFER-MDZDMXLPSA-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: 888.01

Molecular Weight (Monoisotopic): 887.4303

AlogP: 3.34

#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: 9.75

CX Basic pKa: 6.96

CX LogP: 2.40

CX LogD: 2.26

Aromatic Rings: 7

Heavy Atoms: 65

QED Weighted: 0.08

Np Likeness Score: -1.17

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