ID: ALA3347641

Max Phase: Preclinical

Molecular Formula: C38H48BN5O6

Molecular Weight: 681.64

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

Standard InChI:  InChI=1S/C38H48BN5O6/c1-23(2)19-32(39-49-33-27-15-16-31(37(27,3)4)38(33,5)50-39)44-35(47)29(21-25-11-13-26(45)14-12-25)42-34(46)28(20-24-9-7-6-8-10-24)43-36(48)30-22-40-17-18-41-30/h6-14,17-18,22-23,27-29,31-33,45H,15-16,19-21H2,1-5H3,(H,42,46)(H,43,48)(H,44,47)/t27-,28+,29+,31-,32+,33-,38+/m1/s1

Standard InChI Key:  RQIWQYUIRUJXFC-DILGIRFJSA-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: 681.64

Molecular Weight (Monoisotopic): 681.3698

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