1-((3-Fluorophenyl)sulfonyl)piperidin-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: ALA4558850

Chembl Id: CHEMBL4558850

PubChem CID: 155557605

Max Phase: Preclinical

Molecular Formula: C33H41F4N7O8S2

Molecular Weight: 689.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)OC1CCN(S(=O)(=O)c2cccc(F)c2)CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C31H40FN7O6S2.C2HF3O2/c1-19(2)17-25(38-31(42)45-21-12-15-39(16-13-21)47(43,44)22-8-5-7-20(32)18-22)28(41)36-24(10-6-14-35-30(33)34)27(40)29-37-23-9-3-4-11-26(23)46-29;3-2(4,5)1(6)7/h3-5,7-9,11,18-19,21,24-25H,6,10,12-17H2,1-2H3,(H,36,41)(H,38,42)(H4,33,34,35);(H,6,7)/t24-,25-;/m0./s1

Standard InChI Key:  ZJADGDSNGFOTFX-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: 689.84

Molecular Weight (Monoisotopic): 689.2466

AlogP: 3.36

#Rotatable Bonds: 14

Polar Surface Area: 196.67

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.21

CX Basic pKa: 11.72

CX LogP: 2.61

CX LogD: 0.53

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.07

Np Likeness Score: -1.10

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