ID: ALA5275894

Max Phase: Preclinical

Molecular Formula: C32H33BN2O5

Molecular Weight: 536.44

Representations

Canonical SMILES:  CC1(C)OB(c2ccc(COn3c(C(=O)NCc4ccc(-c5ccccc5)cc4)cccc3=O)cc2)OC1(C)C

Standard InChI:  InChI=1S/C32H33BN2O5/c1-31(2)32(3,4)40-33(39-31)27-19-15-24(16-20-27)22-38-35-28(11-8-12-29(35)36)30(37)34-21-23-13-17-26(18-14-23)25-9-6-5-7-10-25/h5-20H,21-22H2,1-4H3,(H,34,37)

Standard InChI Key:  CDAORYDEXZVXAW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 536.44

Molecular Weight (Monoisotopic): 536.2483

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. Wang P, Gong Q, Hu J, Li X, Zhang X..  (2021)  Reactive Oxygen Species (ROS)-Responsive Prodrugs, Probes, and Theranostic Prodrugs: Applications in the ROS-Related Diseases.,  64  (1.0): [PMID:33356214] [10.1021/acs.jmedchem.0c01704]

Source

Source(1):

• Scientific Literature