ID: ALA2158422

Max Phase: Preclinical

Molecular Formula: C48H40N4O14S2

Molecular Weight: 961.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(C)=O)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(C)=O)cc2)C(=O)O)ccc1OC(=O)c1cccs1

Standard InChI:  InChI=1S/C48H40N4O14S2/c1-25(53)49-31-15-9-27(10-16-31)41(55)51-47(45(59)60)39(29-13-19-33(35(23-29)63-3)65-43(57)37-7-5-21-67-37)48(46(61)62,52-42(56)28-11-17-32(18-12-28)50-26(2)54)40(47)30-14-20-34(36(24-30)64-4)66-44(58)38-8-6-22-68-38/h5-24,39-40H,1-4H3,(H,49,53)(H,50,54)(H,51,55)(H,52,56)(H,59,60)(H,61,62)/t39-,40+,47+,48-

Standard InChI Key:  XATBHNIUXBBFGH-ZWYVMCSLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 961.00

Molecular Weight (Monoisotopic): 960.1982

AlogP: 6.57

#Rotatable Bonds: 16

Polar Surface Area: 262.06

Molecular Species: ACID

HBA: 14

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 2.58

CX Basic pKa:

CX LogP: 5.94

CX LogD: -1.03

Aromatic Rings: 6

Heavy Atoms: 68

QED Weighted: 0.04

Np Likeness Score: -0.41

References

1. Liu Q, Li N, Yuan Y, Lu H, Wu X, Zhou C, He M, Su H, Zhang M, Wang J, Wang B, Wang Y, Ma D, Ye Y, Weiss HC, Gesing ER, Liao J, Wang MW..  (2012)  Cyclobutane derivatives as novel nonpeptidic small molecule agonists of glucagon-like peptide-1 receptor.,  55  (1): [PMID:22103243] [10.1021/jm201150j]

Source

Source(1):

• Scientific Literature