ID: ALA3347626

Max Phase: Preclinical

Molecular Formula: C28H34BN5O5

Molecular Weight: 531.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O

Standard InChI:  InChI=1S/C28H34BN5O5/c1-19(2)15-25(29(38)39)34-27(36)23(17-21-11-7-4-8-12-21)32-26(35)22(16-20-9-5-3-6-10-20)33-28(37)24-18-30-13-14-31-24/h3-14,18-19,22-23,25,38-39H,15-17H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/t22-,23-,25-/m0/s1

Standard InChI Key:  WXSBJLWLFBBGKF-LSQMVHIFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 531.42

Molecular Weight (Monoisotopic): 531.2653

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. Trippier PC, McGuigan C.  (2010)  Boronic acids in medicinal chemistry: anticancer, antibacterial and antiviral applications,  1  (3): [10.1039/C0MD00119H]

Source

Source(1):

• Scientific Literature