ID: ALA3347481

Max Phase: Preclinical

Molecular Formula: C29H38BN5O5

Molecular Weight: 547.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)B(O)O

Standard InChI:  InChI=1S/C29H38BN5O5/c1-18(2)13-23(33-29(38)25-17-31-11-12-32-25)27(36)34-24(28(37)35-26(30(39)40)14-19(3)4)16-20-9-10-21-7-5-6-8-22(21)15-20/h5-12,15,17-19,23-24,26,39-40H,13-14,16H2,1-4H3,(H,33,38)(H,34,36)(H,35,37)/t23-,24-,26-/m0/s1

Standard InChI Key:  BJJCLDNVNAULGO-GNKBHMEESA-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: 547.47

Molecular Weight (Monoisotopic): 547.2966

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