ID: ALA5285441

Max Phase: Preclinical

Molecular Formula: C24H31BCl2N2O4

Molecular Weight: 493.24

Representations

Canonical SMILES:  CC1(C)OB(c2ccc(COC(=O)Nc3ccc(N(CCCl)CCCl)cc3)cc2)OC1(C)C

Standard InChI:  InChI=1S/C24H31BCl2N2O4/c1-23(2)24(3,4)33-25(32-23)19-7-5-18(6-8-19)17-31-22(30)28-20-9-11-21(12-10-20)29(15-13-26)16-14-27/h5-12H,13-17H2,1-4H3,(H,28,30)

Standard InChI Key:  KFNIEPYGYGNXGM-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: 493.24

Molecular Weight (Monoisotopic): 492.1754

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