(1S,5R,8S)-8-(3-boronopropyl)-2,6-diazabicyclo[3.2.1]octane-5-carboxylic acid

ID: ALA4873520

PubChem CID: 164625395

Max Phase: Preclinical

Molecular Formula: C10H19BN2O4

Molecular Weight: 242.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)[C@]12CCN[C@H](CN1)[C@@H]2CCCB(O)O

Standard InChI:  InChI=1S/C10H19BN2O4/c14-9(15)10-3-5-12-8(6-13-10)7(10)2-1-4-11(16)17/h7-8,12-13,16-17H,1-6H2,(H,14,15)/t7-,8+,10+/m0/s1

Standard InChI Key:  XKVDELGPCBFNNZ-QXFUBDJGSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   35.4924   -4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2330   -4.5569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.9748   -4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1540   -5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6336   -6.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8049   -6.3616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2983   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3904   -5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9865   -4.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7760   -4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3721   -4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1660   -4.4374    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   39.7577   -3.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.3597   -5.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.8599   -7.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2879   -7.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6584   -7.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.2711   -4.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  0
  7  6  1  0
  1  7  1  0
  8  5  1  0
  1  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  5 15  1  6
 15 16  2  0
 15 17  1  0
  1 18  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4873520

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 242.08

Molecular Weight (Monoisotopic): 242.1438

AlogP: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Li D, Zhang H, Lyons TW, Lu M, Achab A, Pu Q, Childers M, Mitcheltree MJ, Wang J, Martinot TA, McMinn SE, Sloman DL, Palani A, Beard A, Nogle L, Gathiaka S, Saurí J, Kim HY, Adpressa D, Spacciapoli P, Miller JR, Palte RL, Lesburg CA, Cumming J, Fischer C..  (2021)  Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors.,  12  (11.0): [PMID:34795856] [10.1021/acsmedchemlett.1c00258]

Source

Source(1):

• Scientific Literature