ID: ALA5194400

Max Phase: Preclinical

Molecular Formula: C16H29BN4O6

Molecular Weight: 384.24

Representations

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

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: 384.24

Molecular Weight (Monoisotopic): 384.2180

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