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

ID: ALA5192614

PubChem CID: 168288327

Max Phase: Preclinical

Molecular Formula: C16H31BN4O7

Molecular Weight: 402.26

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H31BN4O7/c1-6-8(2)13(20-11(5)23)16(26)21-14(9(3)22)15(25)18-7-12(24)19-10(4)17(27)28/h8-10,13-14,22,27-28H,6-7H2,1-5H3,(H,18,25)(H,19,24)(H,20,23)(H,21,26)/t8-,9+,10-,13-,14-/m0/s1

Standard InChI Key:  CDHRYSGPPLGRGH-BTXSVYSASA-N

Molfile:  

 
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   -4.2882    0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.6189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -0.2063    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -0.6189    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:

   

   ALA5192614

   ---

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: 402.26

Molecular Weight (Monoisotopic): 402.2286

AlogP: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

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CX LogD: ┄

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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