1-(Phenylsulfonyl)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: ALA4462597

Chembl Id: CHEMBL4462597

PubChem CID: 155529134

Max Phase: Preclinical

Molecular Formula: C33H42F3N7O8S2

Molecular Weight: 671.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)OC1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C31H41N7O6S2.C2HF3O2/c1-20(2)19-25(37-31(41)44-21-14-17-38(18-15-21)46(42,43)22-9-4-3-5-10-22)28(40)35-24(12-8-16-34-30(32)33)27(39)29-36-23-11-6-7-13-26(23)45-29;3-2(4,5)1(6)7/h3-7,9-11,13,20-21,24-25H,8,12,14-19H2,1-2H3,(H,35,40)(H,37,41)(H4,32,33,34);(H,6,7)/t24-,25-;/m0./s1

Standard InChI Key:  QVCVMUVUQYCULX-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: 671.85

Molecular Weight (Monoisotopic): 671.2560

AlogP: 3.22

#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: 12.20

CX Basic pKa: 11.71

CX LogP: 2.46

CX LogD: 0.39

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.07

Np Likeness Score: -0.89

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