2-Phenyl-1-(piperidin-4-yl)ethyl ((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: ALA4469506

Chembl Id: CHEMBL4469506

PubChem CID: 155533558

Max Phase: Preclinical

Molecular Formula: C35H46F3N7O6S

Molecular Weight: 635.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)OC(Cc1ccccc1)C1CCNCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C33H45N7O4S.C2HF3O2/c1-21(2)19-26(40-33(43)44-27(23-14-17-36-18-15-23)20-22-9-4-3-5-10-22)30(42)38-25(12-8-16-37-32(34)35)29(41)31-39-24-11-6-7-13-28(24)45-31;3-2(4,5)1(6)7/h3-7,9-11,13,21,23,25-27,36H,8,12,14-20H2,1-2H3,(H,38,42)(H,40,43)(H4,34,35,37);(H,6,7)/t25-,26-,27?;/m0./s1

Standard InChI Key:  BRPDWHMIKXNCAM-CMNOPYIJSA-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: 635.84

Molecular Weight (Monoisotopic): 635.3254

AlogP: 3.98

#Rotatable Bonds: 15

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: 12.43

CX Basic pKa: 11.77

CX LogP: 3.80

CX LogD: -1.07

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.06

Np Likeness Score: -0.18

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