ID: ALA3347480

Max Phase: Preclinical

Molecular Formula: C39H52BN5O5

Molecular Weight: 681.69

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)B1O[C@@H]2[C@H]3CC[C@H](C3(C)C)[C@]2(C)O1

Standard InChI:  InChI=1S/C39H52BN5O5/c1-23(2)18-29(43-37(48)31-22-41-16-17-42-31)35(46)44-30(21-25-12-13-26-10-8-9-11-27(26)20-25)36(47)45-33(19-24(3)4)40-49-34-28-14-15-32(38(28,5)6)39(34,7)50-40/h8-13,16-17,20,22-24,28-30,32-34H,14-15,18-19,21H2,1-7H3,(H,43,48)(H,44,46)(H,45,47)/t28-,29+,30+,32-,33+,34-,39+/m1/s1

Standard InChI Key:  ZPCJETCKXFKNQU-GMRPQCPKSA-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: 681.69

Molecular Weight (Monoisotopic): 681.4062

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