ID: ALA4449714

Max Phase: Preclinical

Molecular Formula: C29H34BNO4

Molecular Weight: 471.41

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(OCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(NC(=O)CCc2ccccc2)c1

Standard InChI:  InChI=1S/C29H34BNO4/c1-21-11-17-26(25(19-21)31-27(32)18-14-22-9-7-6-8-10-22)33-20-23-12-15-24(16-13-23)30-34-28(2,3)29(4,5)35-30/h6-13,15-17,19H,14,18,20H2,1-5H3,(H,31,32)

Standard InChI Key:  WGQVFQREAQFSJQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 471.41

Molecular Weight (Monoisotopic): 471.2581

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. Palmer JE, Brietske BM, Bate TC, Blackwood EA, Garg M, Glembotski CC, Cooley CB..  (2020)  Reactive Oxygen Species (ROS)-Activatable Prodrug for Selective Activation of ATF6 after Ischemia/Reperfusion Injury.,  11  (3): [PMID:32184959] [10.1021/acsmedchemlett.9b00299]

Source

Source(1):

• Scientific Literature