ID: ALA3347627

Max Phase: Preclinical

Molecular Formula: C42H50BN5O5

Molecular Weight: 715.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cnccn1)B1O[C@@H]2[C@H]3CC[C@H](C3(C)C)[C@]2(C)O1

Standard InChI:  InChI=1S/C42H50BN5O5/c1-26(2)21-36(43-52-37-31-17-18-35(41(31,3)4)42(37,5)53-43)48-39(50)32(23-27-11-7-6-8-12-27)46-38(49)33(47-40(51)34-25-44-19-20-45-34)24-28-15-16-29-13-9-10-14-30(29)22-28/h6-16,19-20,22,25-26,31-33,35-37H,17-18,21,23-24H2,1-5H3,(H,46,49)(H,47,51)(H,48,50)/t31-,32+,33+,35-,36+,37-,42+/m1/s1

Standard InChI Key:  UCRIGFMMGLHGLL-WXCTUJBXSA-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: 715.70

Molecular Weight (Monoisotopic): 715.3905

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