(S)-2-[3-(2,6-Diethyl-phenyl)-ureido]-4-methyl-pentanoic acid hydroxyamide

ID: ALA3764432

Chembl Id: CHEMBL3764432

PubChem CID: 127037842

Max Phase: Preclinical

Molecular Formula: C17H27N3O3

Molecular Weight: 321.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cccc(CC)c1NC(=O)N[C@@H](CC(C)C)C(=O)NO

Standard InChI:  InChI=1S/C17H27N3O3/c1-5-12-8-7-9-13(6-2)15(12)19-17(22)18-14(10-11(3)4)16(21)20-23/h7-9,11,14,23H,5-6,10H2,1-4H3,(H,20,21)(H2,18,19,22)/t14-/m0/s1

Standard InChI Key:  ISOSJSYJSANOPI-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA3764432

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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: 321.42

Molecular Weight (Monoisotopic): 321.2052

AlogP: 2.85

#Rotatable Bonds: 7

Polar Surface Area: 90.46

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.72

CX Basic pKa: ┄

CX LogP: 3.51

CX LogD: 3.49

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.46

Np Likeness Score: -0.82

References

1. Ma C, Cao J, Liang X, Huang Y, Wu P, Li Y, Xu W, Zhang Y..  (2016)  Novel leucine ureido derivatives as aminopeptidase N inhibitors. Design, synthesis and activity evaluation.,  108  [PMID:26629857] [10.1016/j.ejmech.2015.11.021]

Source

Source(1):

• Scientific Literature