4-Benzylpiperidin-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: ALA4469962

Chembl Id: CHEMBL4469962

PubChem CID: 155534310

Max Phase: Preclinical

Molecular Formula: C34H44F3N7O6S

Molecular Weight: 621.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCNCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C32H43N7O4S.C2HF3O2/c1-21(2)19-25(39-31(42)43-32(14-17-35-18-15-32)20-22-9-4-3-5-10-22)28(41)37-24(12-8-16-36-30(33)34)27(40)29-38-23-11-6-7-13-26(23)44-29;3-2(4,5)1(6)7/h3-7,9-11,13,21,24-25,35H,8,12,14-20H2,1-2H3,(H,37,41)(H,39,42)(H4,33,34,36);(H,6,7)/t24-,25-;/m0./s1

Standard InChI Key:  MBIXNDGDZZBCGB-DKIIUIKKSA-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: 621.81

Molecular Weight (Monoisotopic): 621.3097

AlogP: 3.73

#Rotatable Bonds: 14

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: 12.42

CX Basic pKa: 11.77

CX LogP: 3.21

CX LogD: -1.15

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.07

Np Likeness Score: -0.17

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