4-Phenylpiperidin-4-yl ((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-5-guanidino-1-oxopentan-2-yl)amino)-3-cyclohexyl-1-oxopropan-2-yl)carbamate 2,2,2-trifluoroacetic acid

ID: ALA4527923

Chembl Id: CHEMBL4527923

PubChem CID: 155544624

Max Phase: Preclinical

Molecular Formula: C36H46F3N7O6S

Molecular Weight: 647.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC1(c2ccccc2)CCNCC1)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C34H45N7O4S.C2HF3O2/c35-32(36)38-19-9-15-26(29(42)31-40-25-14-7-8-16-28(25)46-31)39-30(43)27(22-23-10-3-1-4-11-23)41-33(44)45-34(17-20-37-21-18-34)24-12-5-2-6-13-24;3-2(4,5)1(6)7/h2,5-8,12-14,16,23,26-27,37H,1,3-4,9-11,15,17-22H2,(H,39,43)(H,41,44)(H4,35,36,38);(H,6,7)/t26-,27-;/m0./s1

Standard InChI Key:  WVDRQWQWTYGMCQ-WMXJXTQLSA-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: 647.85

Molecular Weight (Monoisotopic): 647.3254

AlogP: 4.57

#Rotatable Bonds: 13

Polar Surface Area: 171.32

Molecular Species: BASE

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.44

CX Basic pKa: 11.77

CX LogP: 3.80

CX LogD: -0.29

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.07

Np Likeness Score: -0.07

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