ID: ALA5201848

Max Phase: Preclinical

Molecular Formula: C18H31BN4O7

Molecular Weight: 426.28

Representations

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

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

Properties

Molecular Weight: 426.28

Molecular Weight (Monoisotopic): 426.2286

AlogP:

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Molecular Species:

HBA:

HBD:

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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