4-Phenylpiperidin-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: ALA4434900

Chembl Id: CHEMBL4434900

PubChem CID: 155510867

Max Phase: Preclinical

Molecular Formula: C33H42F3N7O6S

Molecular Weight: 607.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)OC1(c2ccccc2)CCNCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C31H41N7O4S.C2HF3O2/c1-20(2)19-24(38-30(41)42-31(14-17-34-18-15-31)21-9-4-3-5-10-21)27(40)36-23(12-8-16-35-29(32)33)26(39)28-37-22-11-6-7-13-25(22)43-28;3-2(4,5)1(6)7/h3-7,9-11,13,20,23-24,34H,8,12,14-19H2,1-2H3,(H,36,40)(H,38,41)(H4,32,33,35);(H,6,7)/t23-,24-;/m0./s1

Standard InChI Key:  LIPCUGDAKRLEOG-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: 607.78

Molecular Weight (Monoisotopic): 607.2941

AlogP: 3.65

#Rotatable Bonds: 13

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: 12.41

CX Basic pKa: 11.76

CX LogP: 2.93

CX LogD: -1.16

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.07

Np Likeness Score: -0.12

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