1-(Ethylsulfonyl)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: ALA4453382

Chembl Id: CHEMBL4453382

PubChem CID: 155523107

Max Phase: Preclinical

Molecular Formula: C29H42F3N7O8S2

Molecular Weight: 623.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCS(=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/C27H41N7O6S2.C2HF3O2/c1-4-42(38,39)34-14-11-18(12-15-34)40-27(37)33-21(16-17(2)3)24(36)31-20(9-7-13-30-26(28)29)23(35)25-32-19-8-5-6-10-22(19)41-25;3-2(4,5)1(6)7/h5-6,8,10,17-18,20-21H,4,7,9,11-16H2,1-3H3,(H,31,36)(H,33,37)(H4,28,29,30);(H,6,7)/t20-,21-;/m0./s1

Standard InChI Key:  QNTZNFWYDQUJIA-GUTACTQSSA-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: 623.80

Molecular Weight (Monoisotopic): 623.2560

AlogP: 2.18

#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: 12.23

CX Basic pKa: 11.72

CX LogP: 0.87

CX LogD: -1.21

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.09

Np Likeness Score: -0.86

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