5-Amino-2,7-dimethyl-4-oxo-octanoic acid

ID: ALA341941

Chembl Id: CHEMBL341941

PubChem CID: 14542146

Max Phase: Preclinical

Molecular Formula: C10H19NO3

Molecular Weight: 201.27

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H19NO3/c1-6(2)4-8(11)9(12)5-7(3)10(13)14/h6-8H,4-5,11H2,1-3H3,(H,13,14)/t7?,8-/m0/s1

Standard InChI Key:  XJWWFJPYTISCLD-MQWKRIRWSA-N

Alternative Forms

1. Parent:

   

   ALA341941

   (5S)-5-amino-2,7-dimethyl-4-oxooctanoic 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: 201.27

Molecular Weight (Monoisotopic): 201.1365

AlogP: 1.04

#Rotatable Bonds: 6

Polar Surface Area: 80.39

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.46

CX Basic pKa: 8.12

CX LogP: -0.89

CX LogD: -0.94

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.67

Np Likeness Score: 1.00

References

1. Ocain TD, Rich DH..  (1992)  alpha-Keto amide inhibitors of aminopeptidases.,  35  (3): [PMID:1738140] [10.1021/jm00081a005]

Source

Source(1):

• Scientific Literature