1-((5-Chloro-2-methoxyphenyl)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: ALA4448976

Chembl Id: CHEMBL4448976

PubChem CID: 155520312

Max Phase: Preclinical

Molecular Formula: C34H43ClF3N7O9S2

Molecular Weight: 736.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1S(=O)(=O)N1CCC(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/C32H42ClN7O7S2.C2HF3O2/c1-19(2)17-24(29(42)37-23(8-6-14-36-31(34)35)28(41)30-38-22-7-4-5-9-26(22)48-30)39-32(43)47-21-12-15-40(16-13-21)49(44,45)27-18-20(33)10-11-25(27)46-3;3-2(4,5)1(6)7/h4-5,7,9-11,18-19,21,23-24H,6,8,12-17H2,1-3H3,(H,37,42)(H,39,43)(H4,34,35,36);(H,6,7)/t23-,24-;/m0./s1

Standard InChI Key:  PANCPEKDFVTEGM-UKOKCHKQSA-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: 736.32

Molecular Weight (Monoisotopic): 735.2276

AlogP: 3.88

#Rotatable Bonds: 15

Polar Surface Area: 205.90

Molecular Species: BASE

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.20

CX Basic pKa: 11.71

CX LogP: 2.91

CX LogD: 0.84

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.07

Np Likeness Score: -1.00

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