(1R,3S,4R,5R)-4-(3-boronopropyl)-4-methyl-2-azabicyclo[3.2.0]heptane-3-carboxylic acid

ID: ALA4871090

PubChem CID: 164618604

Max Phase: Preclinical

Molecular Formula: C11H20BNO4

Molecular Weight: 241.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@]1(CCCB(O)O)[C@@H](C(=O)O)N[C@@H]2CC[C@@H]21

Standard InChI:  InChI=1S/C11H20BNO4/c1-11(5-2-6-12(16)17)7-3-4-8(7)13-9(11)10(14)15/h7-9,13,16-17H,2-6H2,1H3,(H,14,15)/t7-,8+,9+,11+/m0/s1

Standard InChI Key:  RTIXQPQJAUDDDI-YSSBGUOXSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   19.5465  -24.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3690  -24.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5384  -23.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8249  -23.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2132  -23.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7274  -23.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0629  -22.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5780  -21.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9136  -20.9429    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   18.4286  -20.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7341  -20.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4987  -24.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2349  -22.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9484  -22.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4059  -22.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3594  -23.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1340  -25.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3085  -25.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5463  -25.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  5 12  1  1
 13  4  1  0
 14 13  1  0
  3 14  1  0
  4 15  1  6
  3 16  1  6
  1 17  1  6
 17 18  2  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4871090

   ---

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: 241.10

Molecular Weight (Monoisotopic): 241.1485

AlogP: ┄

#Rotatable Bonds: ┄

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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. 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