(2S,3R)-2-((S)-2-acetamido-2-cyclopentylacetamido)-3-hydroxy-N-(2-(((R)-2-hydroxy-1,2-oxaborolan-3-yl)amino)-2-oxoethyl)butanamide

ID: ALA5201848

PubChem CID: 168292113

Max Phase: Preclinical

Molecular Formula: C18H31BN4O7

Molecular Weight: 426.28

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]1CCOB1O)[C@@H](C)O)C1CCCC1

Standard InChI:  InChI=1S/C18H31BN4O7/c1-10(24)15(17(27)20-9-14(26)22-13-7-8-30-19(13)29)23-18(28)16(21-11(2)25)12-5-3-4-6-12/h10,12-13,15-16,24,29H,3-9H2,1-2H3,(H,20,27)(H,21,25)(H,22,26)(H,23,28)/t10-,13+,15+,16+/m1/s1

Standard InChI Key:  JDRUDVAWOPXUQK-AFCVYNCWSA-N

Molfile:  

 
     RDKit          2D

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   -2.0963   -1.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4771   -0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3362   -0.2449    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5388    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9550   -0.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3362    0.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5201848

   ---

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: 426.28

Molecular Weight (Monoisotopic): 426.2286

AlogP: ┄

#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. 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