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

ID: ALA4452661

Chembl Id: CHEMBL4452661

PubChem CID: 155522880

Max Phase: Preclinical

Molecular Formula: C32H38F6N4O10S3

Molecular Weight: 734.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N[C@@H](CC(=O)NC1(c2nc3ccc(OCCCCCC(=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/C30H37F3N4O8S3.C2HF3O2/c31-22-18-24(33)23(32)15-19(22)14-20(34)16-28(39)37-30(7-11-47(40,41)12-8-30)29-36-25-6-5-21(17-26(25)46-29)45-10-3-1-2-4-27(38)35-9-13-48(42,43)44;3-2(4,5)1(6)7/h5-6,15,17-18,20H,1-4,7-14,16,34H2,(H,35,38)(H,37,39)(H,42,43,44);(H,6,7)/t20-;/m1./s1

Standard InChI Key:  QJVCRIVHERIGND-VEIFNGETSA-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: 734.84

Molecular Weight (Monoisotopic): 734.1726

AlogP: 3.14

#Rotatable Bonds: 16

Polar Surface Area: 194.85

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -0.89

CX Basic pKa: 8.38

CX LogP: 0.18

CX LogD: 0.14

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.10

Np Likeness Score: -0.93

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