ID: ALA4854195

Max Phase: Preclinical

Molecular Formula: C45H55N15O6

Molecular Weight: 902.03

Molecule Type: Unknown

Representations

Canonical SMILES:  CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(-c3ncn[nH]3)cc(OC)c2n1[C@H]1CC[C@@H](n2/c(=N/C(=O)c3cc(C)nn3CC)[nH]c3cc(C(N)=O)cc(OCCCN4CCOCC4)c32)CC1

Standard InChI:  InChI=1S/C45H55N15O6/c1-6-57-34(19-26(3)54-57)42(62)51-44-50-33-22-29(41-47-25-48-53-41)24-36(64-5)38(33)59(44)30-9-11-31(12-10-30)60-39-32(49-45(60)52-43(63)35-20-27(4)55-58(35)7-2)21-28(40(46)61)23-37(39)66-16-8-13-56-14-17-65-18-15-56/h19-25,30-31H,6-18H2,1-5H3,(H2,46,61)(H,47,48,53)(H,49,52,63)(H,50,51,62)/t30-,31+

Standard InChI Key:  QYQWMKKPFXQWFI-QRRGNZNSSA-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: 902.03

Molecular Weight (Monoisotopic): 901.4460

AlogP: 4.13

#Rotatable Bonds: 14

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: 1.78

CX LogD: 1.63

Aromatic Rings: 7

Heavy Atoms: 66

QED Weighted: 0.11

Np Likeness Score: -1.14

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