(S)-2-[((S)-1-Carboxy-2-hydroxy-ethylcarbamoyl)-methyl]-4-methyl-pentanoic acid

ID: ALA3221963

Chembl Id: CHEMBL3221963

PubChem CID: 90668209

Max Phase: Preclinical

Molecular Formula: C11H19NO6

Molecular Weight: 261.27

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H19NO6/c1-6(2)3-7(10(15)16)4-9(14)12-8(5-13)11(17)18/h6-8,13H,3-5H2,1-2H3,(H,12,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1

Standard InChI Key:  ZBKNPKITENESSB-YUMQZZPRSA-N

Alternative Forms

1. Parent:

   

   ALA3221963

   (2S)-2-[2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-2-oxoethyl]-4-methylpentanoic acid

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: 261.27

Molecular Weight (Monoisotopic): 261.1212

AlogP: -0.31

#Rotatable Bonds: 8

Polar Surface Area: 123.93

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.63

CX Basic pKa: ┄

CX LogP: -0.26

CX LogD: -6.49

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.47

Np Likeness Score: 0.40

References

1. El Bakali J, Maingot L, Dumont J, Host H, Hocine A, Cousaert N, Dassonneville S, Leroux F, Deprez B, Deprez-Poulain R.  (2012)  Novel selective inhibitors of neutral endopeptidase: discovery by screening and hit-to-lead optimisation,  3  (4): [10.1039/C2MD00287F]

Source

Source(1):

• Scientific Literature