(S)-2-acetamido-N-((S)-5-guanidino-1-oxo-1-(thiazol-2-yl)pentan-2-yl)-4-methylpentanamide

ID: ALA3747575

Chembl Id: CHEMBL3747575

PubChem CID: 127042543

Max Phase: Preclinical

Molecular Formula: C17H28N6O3S

Molecular Weight: 396.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H28N6O3S/c1-10(2)9-13(22-11(3)24)15(26)23-12(5-4-6-21-17(18)19)14(25)16-20-7-8-27-16/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,22,24)(H,23,26)(H4,18,19,21)/t12-,13-/m0/s1

Standard InChI Key:  UDQQQBAXCWRZGU-STQMWFEESA-N

Alternative Forms

1. Parent:

   

   ALA3747575

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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: 396.52

Molecular Weight (Monoisotopic): 396.1944

AlogP: 0.62

#Rotatable Bonds: 11

Polar Surface Area: 150.06

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.91

CX Basic pKa: 11.62

CX LogP: -0.55

CX LogD: -2.57

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.16

Np Likeness Score: -0.14

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