1-Acetylpiperidin-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: ALA4436751

Chembl Id: CHEMBL4436751

PubChem CID: 155512098

Max Phase: Preclinical

Molecular Formula: C29H40F3N7O7S

Molecular Weight: 573.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=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/C27H39N7O5S.C2HF3O2/c1-16(2)15-21(33-27(38)39-18-10-13-34(14-11-18)17(3)35)24(37)31-20(8-6-12-30-26(28)29)23(36)25-32-19-7-4-5-9-22(19)40-25;3-2(4,5)1(6)7/h4-5,7,9,16,18,20-21H,6,8,10-15H2,1-3H3,(H,31,37)(H,33,38)(H4,28,29,30);(H,6,7)/t20-,21-;/m0./s1

Standard InChI Key:  WDTFWYHAYFAHRY-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: 573.72

Molecular Weight (Monoisotopic): 573.2733

AlogP: 2.38

#Rotatable Bonds: 12

Polar Surface Area: 179.60

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.36

CX Basic pKa: 11.75

CX LogP: 0.88

CX LogD: -1.22

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.11

Np Likeness Score: -0.60

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