((2R,8S,11S)-11-cyclopentyl-8-methyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecan-2-yl)boronic acid

ID: ALA5194400

PubChem CID: 155571104

Max Phase: Preclinical

Molecular Formula: C16H29BN4O6

Molecular Weight: 384.24

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)B(O)O)C1CCCC1

Standard InChI:  InChI=1S/C16H29BN4O6/c1-9(15(24)18-8-13(23)20-10(2)17(26)27)19-16(25)14(21-11(3)22)12-6-4-5-7-12/h9-10,12,14,26-27H,4-8H2,1-3H3,(H,18,24)(H,19,25)(H,20,23)(H,21,22)/t9-,10-,14-/m0/s1

Standard InChI Key:  UQIQXNAAUDYREJ-BHDSKKPTSA-N

Molfile:  

 
     RDKit          2D

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   -0.7145   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -0.8636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    0.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3872    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    1.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7143   -0.8636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4510    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 26  1  6
 20 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5194400

   ---

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: 384.24

Molecular Weight (Monoisotopic): 384.2180

AlogP: ┄

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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: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Lidumniece E, Withers-Martinez C, Hackett F, Blackman MJ, Jirgensons A..  (2022)  Subtilisin-like Serine Protease 1 (SUB1) as an Emerging Antimalarial Drug Target: Current Achievements in Inhibitor Discovery.,  65  (19.0): [PMID:36137276] [10.1021/acs.jmedchem.2c01093]

Source

Source(1):

• Scientific Literature