1-((2,4-Dinitrophenyl)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: ALA4472744

Chembl Id: CHEMBL4472744

PubChem CID: 155535874

Max Phase: Preclinical

Molecular Formula: C33H40F3N9O12S2

Molecular Weight: 761.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)OC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C31H39N9O10S2.C2HF3O2/c1-18(2)16-23(28(42)35-22(7-5-13-34-30(32)33)27(41)29-36-21-6-3-4-8-25(21)51-29)37-31(43)50-20-11-14-38(15-12-20)52(48,49)26-10-9-19(39(44)45)17-24(26)40(46)47;3-2(4,5)1(6)7/h3-4,6,8-10,17-18,20,22-23H,5,7,11-16H2,1-2H3,(H,35,42)(H,37,43)(H4,32,33,34);(H,6,7)/t22-,23-;/m0./s1

Standard InChI Key:  ZJURWLSJUIYUGI-SJEIDVEUSA-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: 761.84

Molecular Weight (Monoisotopic): 761.2261

AlogP: 3.04

#Rotatable Bonds: 16

Polar Surface Area: 282.95

Molecular Species: BASE

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.10

CX Basic pKa: 11.68

CX LogP: 2.32

CX LogD: 0.27

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.04

Np Likeness Score: -1.07

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