ID: ALA4453096

Max Phase: Preclinical

Molecular Formula: C24H33BN2O4

Molecular Weight: 424.35

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)CC(NC(=O)C(CC(C)C)NC(=O)c1ccccc1-c1ccccc1)B(O)O

Standard InChI:  InChI=1S/C24H33BN2O4/c1-16(2)14-21(24(29)27-22(25(30)31)15-17(3)4)26-23(28)20-13-9-8-12-19(20)18-10-6-5-7-11-18/h5-13,16-17,21-22,30-31H,14-15H2,1-4H3,(H,26,28)(H,27,29)

Standard InChI Key:  VNEXTJNXTBBNAH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 424.35

Molecular Weight (Monoisotopic): 424.2533

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. Tan J, Grouleff JJ, Jitkova Y, Diaz DB, Griffith EC, Shao W, Bogdanchikova AF, Poda G, Schimmer AD, Lee RE, Yudin AK..  (2019)  De Novo Design of Boron-Based Peptidomimetics as Potent Inhibitors of Human ClpP in the Presence of Human ClpX.,  62  (13): [PMID:31187989] [10.1021/acs.jmedchem.9b00878]

2. Tan J, Grouleff JJ, Jitkova Y, Diaz DB, Griffith EC, Shao W, Bogdanchikova AF, Poda G, Schimmer AD, Lee RE, Yudin AK..  (2019)  De Novo Design of Boron-Based Peptidomimetics as Potent Inhibitors of Human ClpP in the Presence of Human ClpX.,  62  (13): [PMID:31187989] [10.1021/acs.jmedchem.9b00878]

Source

Source(1):

• Scientific Literature