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

ID: ALA3764919

Chembl Id: CHEMBL3764919

PubChem CID: 127025893

Max Phase: Preclinical

Molecular Formula: C15H23N3O3

Molecular Weight: 293.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1NC(=O)N[C@@H](CC(C)C)C(=O)NO

Standard InChI:  InChI=1S/C15H23N3O3/c1-9(2)8-12(14(19)18-21)16-15(20)17-13-10(3)6-5-7-11(13)4/h5-7,9,12,21H,8H2,1-4H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1

Standard InChI Key:  JUDSHLVIXVXGCS-LBPRGKRZSA-N

Alternative Forms

1. Parent:

   

   ALA3764919

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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: 293.37

Molecular Weight (Monoisotopic): 293.1739

AlogP: 2.35

#Rotatable Bonds: 5

Polar Surface Area: 90.46

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.72

CX Basic pKa:

CX LogP: 2.62

CX LogD: 2.60

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.50

Np Likeness Score: -0.91

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