ID: ALA4593371

Max Phase: Preclinical

Molecular Formula: C33H38F9N5O9S2

Molecular Weight: 656.77

Molecule Type: Unknown

Representations

Canonical SMILES:  C[N+](C)(C)CCNC(=O)COc1ccc2nc(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/C29H36F3N5O5S2.2C2HF3O2/c1-37(2,3)9-8-34-27(39)17-42-20-4-5-24-25(15-20)43-28(35-24)29(6-10-44(40,41)11-7-29)36-26(38)14-19(33)12-18-13-22(31)23(32)16-21(18)30;2*3-2(4,5)1(6)7/h4-5,13,15-16,19H,6-12,14,17,33H2,1-3H3,(H-,34,36,38,39);2*(H,6,7)/t19-;;/m1../s1

Standard InChI Key:  HDLBLKVLTOSJKF-JQDLGSOUSA-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: 656.77

Molecular Weight (Monoisotopic): 656.2183

AlogP: 2.40

#Rotatable Bonds: 12

Polar Surface Area: 140.48

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.48

CX Basic pKa: 8.38

CX LogP: -3.39

CX LogD: -4.41

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.20

Np Likeness Score: -1.10

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