ID: ALA3347642

Max Phase: Preclinical

Molecular Formula: C28H34BN5O6

Molecular Weight: 547.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O

Standard InChI:  InChI=1S/C28H34BN5O6/c1-18(2)14-25(29(39)40)34-27(37)23(16-20-8-10-21(35)11-9-20)32-26(36)22(15-19-6-4-3-5-7-19)33-28(38)24-17-30-12-13-31-24/h3-13,17-18,22-23,25,35,39-40H,14-16H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t22-,23-,25-/m0/s1

Standard InChI Key:  SQZHZWUWEIEQQF-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: 547.42

Molecular Weight (Monoisotopic): 547.2602

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