((2R,8S,11S)-11-cyclopentyl-8-((R)-1-hydroxyethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecan-2-yl)boronic acid

ID: ALA5180525

PubChem CID: 168272810

Max Phase: Preclinical

Molecular Formula: C17H31BN4O7

Molecular Weight: 414.27

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H31BN4O7/c1-9(23)14(16(26)19-8-13(25)20-10(2)18(28)29)22-17(27)15(21-11(3)24)12-6-4-5-7-12/h9-10,12,14-15,23,28-29H,4-8H2,1-3H3,(H,19,26)(H,20,25)(H,21,24)(H,22,27)/t9-,10+,14+,15+/m1/s1

Standard InChI Key:  IFUXMXDTFQHFDE-QPNXVFALSA-N

Molfile:  

 
     RDKit          2D

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   -4.2881   -0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881    0.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735   -0.6575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    0.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.6575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.2449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -1.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732   -0.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -0.2449    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878    0.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026   -0.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 13  2  0
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 26 28  1  0
 26 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5180525

   ---

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: 414.27

Molecular Weight (Monoisotopic): 414.2286

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: ┄

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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