(1R,2S,5R)-1-amino-2-(((R)-2-amino-3-methylbutanamido)methyl)-5-(2-boronoethyl)cyclohexane-1-carboxylic acid

ID: ALA5184299

Chembl Id: CHEMBL5184299

PubChem CID: 164549477

Max Phase: Preclinical

Molecular Formula: C15H30BN3O5

Molecular Weight: 343.23

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H30BN3O5/c1-9(2)12(17)13(20)19-8-11-4-3-10(5-6-16(23)24)7-15(11,18)14(21)22/h9-12,23-24H,3-8,17-18H2,1-2H3,(H,19,20)(H,21,22)/t10-,11-,12+,15+/m0/s1

Standard InChI Key:  QOQBHFRGNKZXKZ-UUIJZJDISA-N

Alternative Forms

  1. Parent:

    ALA5184299

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Associated Targets(Human)

ARG1 Tchem Arginase-1 (360 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ARG2 Tchem Arginase-2, mitochondrial (9289 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 343.23Molecular Weight (Monoisotopic): 343.2279AlogP: #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