ID: ALA4451932

Max Phase: Preclinical

Molecular Formula: C22H28BClN2O5

Molecular Weight: 446.74

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C(=O)NC(CC(C)C)C(=O)NC(Cc2ccccc2)B(O)O)c(Cl)c1

Standard InChI:  InChI=1S/C22H28BClN2O5/c1-14(2)11-19(25-21(27)17-10-9-16(31-3)13-18(17)24)22(28)26-20(23(29)30)12-15-7-5-4-6-8-15/h4-10,13-14,19-20,29-30H,11-12H2,1-3H3,(H,25,27)(H,26,28)

Standard InChI Key:  VWKFAHBQNXGZKB-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: 446.74

Molecular Weight (Monoisotopic): 446.1780

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