1-Acetyl-4-phenethylpiperidin-4-yl ((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-5-guanidino-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamate 2,2,2-trifluoroacetic acid

ID: ALA4530678

Chembl Id: CHEMBL4530678

PubChem CID: 155546002

Max Phase: Preclinical

Molecular Formula: C37H48F3N7O7S

Molecular Weight: 677.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCC(CCc2ccccc2)(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)CC1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C35H47N7O5S.C2HF3O2/c1-23(2)22-28(41-34(46)47-35(16-15-25-10-5-4-6-11-25)17-20-42(21-18-35)24(3)43)31(45)39-27(13-9-19-38-33(36)37)30(44)32-40-26-12-7-8-14-29(26)48-32;3-2(4,5)1(6)7/h4-8,10-12,14,23,27-28H,9,13,15-22H2,1-3H3,(H,39,45)(H,41,46)(H4,36,37,38);(H,6,7)/t27-,28-;/m0./s1

Standard InChI Key:  CCWTWFKASSNOGR-DHBRAOIWSA-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: 677.87

Molecular Weight (Monoisotopic): 677.3359

AlogP: 4.38

#Rotatable Bonds: 15

Polar Surface Area: 179.60

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.39

CX Basic pKa: 11.76

CX LogP: 3.27

CX LogD: 1.16

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.07

Np Likeness Score: -0.23

References

1. Damalanka VC, Wildman SA, Janetka JW..  (2019)  Piperidine carbamate peptidomimetic inhibitors of the serine proteases HGFA, matriptase and hepsin.,  10  (9): [PMID:31803403] [10.1039/C9MD00234K]

Source

Source(1):

• Scientific Literature