ID: ALA3347625

Max Phase: Preclinical

Molecular Formula: C38H48BN5O5

Molecular Weight: 665.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)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/C38H48BN5O5/c1-24(2)20-32(39-48-33-27-16-17-31(37(27,3)4)38(33,5)49-39)44-35(46)29(22-26-14-10-7-11-15-26)42-34(45)28(21-25-12-8-6-9-13-25)43-36(47)30-23-40-18-19-41-30/h6-15,18-19,23-24,27-29,31-33H,16-17,20-22H2,1-5H3,(H,42,45)(H,43,47)(H,44,46)/t27-,28+,29+,31-,32+,33-,38+/m1/s1

Standard InChI Key:  PBBBHBNSQSQAOY-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: 665.64

Molecular Weight (Monoisotopic): 665.3749

AlogP:

#Rotatable Bonds:

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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