(R)-4-((1,1-dioxido-4-(6-((12-oxo-12-((2-sulfoethyl)amino)dodecyl)oxy)benzo[d]thiazol-2-yl)tetrahydro-2H-thiopyran-4-yl)amino)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-aminium trifluoroacetate

ID: ALA4445546

Chembl Id: CHEMBL4445546

PubChem CID: 155517826

Max Phase: Preclinical

Molecular Formula: C38H50F6N4O10S3

Molecular Weight: 819.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N[C@@H](CC(=O)NC1(c2nc3ccc(OCCCCCCCCCCCC(=O)NCCS(=O)(=O)O)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C36H49F3N4O8S3.C2HF3O2/c37-28-24-30(39)29(38)21-25(28)20-26(40)22-34(45)43-36(13-17-53(46,47)18-14-36)35-42-31-12-11-27(23-32(31)52-35)51-16-9-7-5-3-1-2-4-6-8-10-33(44)41-15-19-54(48,49)50;3-2(4,5)1(6)7/h11-12,21,23-24,26H,1-10,13-20,22,40H2,(H,41,44)(H,43,45)(H,48,49,50);(H,6,7)/t26-;/m1./s1

Standard InChI Key:  XSZRZZUMTNSTSS-UFTMZEDQSA-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

Calculated Properties

Molecular Weight: 819.00

Molecular Weight (Monoisotopic): 818.2665

AlogP: 5.48

#Rotatable Bonds: 22

Polar Surface Area: 194.85

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -0.89

CX Basic pKa: 8.38

CX LogP: 2.84

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 54

QED Weighted: 0.06

Np Likeness Score: -0.83

References

1. Huang F, Ning M, Wang K, Liu J, Guan W, Leng Y, Shen J..  (2019)  Discovery of Highly Polar β-Homophenylalanine Derivatives as Nonsystemic Intestine-Targeted Dipeptidyl Peptidase IV Inhibitors.,  62  (23): [PMID:31747282] [10.1021/acs.jmedchem.9b01649]

Source

Source(1):

• Scientific Literature