ID: ALA4459890

Max Phase: Preclinical

Molecular Formula: C19H31BN2O6

Molecular Weight: 394.28

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C19H31BN2O6/c1-11(2)8-15(19(25)22-17(20(26)27)9-12(3)4)21-18(24)14-10-13(28-5)6-7-16(14)23/h6-7,10-12,15,17,23,26-27H,8-9H2,1-5H3,(H,21,24)(H,22,25)

Standard InChI Key:  RWIGGKZXOHMKKL-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: 394.28

Molecular Weight (Monoisotopic): 394.2275

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