(1R,2S,5R)-1-amino-2-(((S)-2-amino-N-methylpropanamido)methyl)-5-(2-boronoethyl)cyclohexane-1-carboxylic acid

ID: ALA5199831

Chembl Id: CHEMBL5199831

PubChem CID: 164549443

Max Phase: Preclinical

Molecular Formula: C14H28BN3O5

Molecular Weight: 329.21

Names and Identifiers

Canonical SMILES:  C[C@H](N)C(=O)N(C)C[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O

Standard InChI:  InChI=1S/C14H28BN3O5/c1-9(16)12(19)18(2)8-11-4-3-10(5-6-15(22)23)7-14(11,17)13(20)21/h9-11,22-23H,3-8,16-17H2,1-2H3,(H,20,21)/t9-,10-,11-,14+/m0/s1

Standard InChI Key:  VVDRNCWGZKTBQT-AYGWYOGXSA-N

Alternative Forms

1. Parent:

   

   ALA5199831

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 329.21

Molecular Weight (Monoisotopic): 329.2122

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Rosse G..  (2022)  Amino-cyclohexane Carboxylic Acid Inhibitors of Arginase.,  13  (10.0): [PMID:36262385] [10.1021/acsmedchemlett.2c00395]

Source

Source(1):

• Scientific Literature