(R)-4-((1,1-dioxido-4-(6-((12-oxo-12-((2-(trimethylammonio)ethyl)amino)dodecyl)oxy)benzo[d]thiazol-2-yl)tetrahydro-2Hthiopyran-4-yl)amino)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-aminium 2,2,2-trifluoroacetate 2,2,2-trifluoroacetic acid

ID: ALA4442618

Chembl Id: CHEMBL4442618

PubChem CID: 155515778

Max Phase: Preclinical

Molecular Formula: C43H58F9N5O9S2

Molecular Weight: 797.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[N+](C)(C)CCNC(=O)CCCCCCCCCCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)sc2c1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F

Standard InChI:  InChI=1S/C39H56F3N5O5S2.2C2HF3O2/c1-47(2,3)19-18-44-36(48)13-11-9-7-5-4-6-8-10-12-20-52-30-14-15-34-35(26-30)53-38(45-34)39(16-21-54(50,51)22-17-39)46-37(49)25-29(43)23-28-24-32(41)33(42)27-31(28)40;2*3-2(4,5)1(6)7/h14-15,24,26-27,29H,4-13,16-23,25,43H2,1-3H3,(H-,44,46,48,49);2*(H,6,7)/t29-;;/m1../s1

Standard InChI Key:  BBRHVAFDTGMIEB-SYXKTQFYSA-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: 797.04

Molecular Weight (Monoisotopic): 796.3748

AlogP: 6.30

#Rotatable Bonds: 22

Polar Surface Area: 140.48

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.58

CX Basic pKa: 8.38

CX LogP: 0.69

CX LogD: -0.33

Aromatic Rings: 3

Heavy Atoms: 54

QED Weighted: 0.06

Np Likeness Score: -0.77

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