(S)-N-(5-guanidino-1-oxo-1-(thiazol-2-yl)pentan-2-yl)acetamide

ID: ALA3747752

Chembl Id: CHEMBL3747752

PubChem CID: 127042545

Max Phase: Preclinical

Molecular Formula: C11H17N5O2S

Molecular Weight: 283.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1

Standard InChI:  InChI=1S/C11H17N5O2S/c1-7(17)16-8(3-2-4-15-11(12)13)9(18)10-14-5-6-19-10/h5-6,8H,2-4H2,1H3,(H,16,17)(H4,12,13,15)/t8-/m0/s1

Standard InChI Key:  MKIFOMQJVLQJPK-QMMMGPOBSA-N

Alternative Forms

1. Parent:

   

   ALA3747752

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 283.36

Molecular Weight (Monoisotopic): 283.1103

AlogP: 0.09

#Rotatable Bonds: 7

Polar Surface Area: 120.96

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.40

CX Basic pKa: 11.82

CX LogP: -1.23

CX LogD: -3.29

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.24

Np Likeness Score: -0.29

References

1. Kwon H, Kim Y, Park K, Choi SA, Son SH, Byun Y..  (2016)  Structure-based design, synthesis, and biological evaluation of Leu-Arg dipeptide analogs as novel hepsin inhibitors.,  26  (2): [PMID:26711145] [10.1016/j.bmcl.2015.12.023]

Source

Source(1):

• Scientific Literature