ID: ALA5278947

Max Phase: Preclinical

Molecular Formula: C80H79BN12O15

Molecular Weight: 1459.39

Representations

Canonical SMILES:  CCN(CC)c1ccc2c(c1)Oc1cc(OCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c(COC(=O)OC3(CC)C(=O)OCc4c3cc3n(c4=O)Cc4cc5ccccc5nc4-3)cc1C21c2ccccc2CN1CCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)C(=O)O

Standard InChI:  InChI=1S/C80H79BN12O15/c1-8-79(58-36-62-67-49(33-47-15-12-14-18-60(47)87-67)41-93(62)72(97)55(58)44-103-74(79)100)106-76(101)104-43-50-34-59-65(37-63(50)102-42-45-19-23-51(24-20-45)81-107-77(4,5)78(6,7)108-81)105-64-35-54(91(9-2)10-3)27-28-57(64)80(59)56-17-13-11-16-48(56)40-92(80)32-31-83-66(94)30-29-61(73(98)99)88-70(95)46-21-25-52(26-22-46)84-38-53-39-85-69-68(86-53)71(96)90-75(82)89-69/h11-28,33-37,39,61,84H,8-10,29-32,38,40-44H2,1-7H3,(H,83,94)(H,88,95)(H,98,99)(H3,82,85,89,90,96)

Standard InChI Key:  STZFLYCYKBHCSD-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: 1459.39

Molecular Weight (Monoisotopic): 1458.5881

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