ID: ALA5220831

Max Phase: Preclinical

Molecular Formula: C29H30N2O6

Molecular Weight: 502.57

Representations

Canonical SMILES:  O=C(NCc1ccc(-c2ccccc2)cc1)C(CNC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1O2)Cc1ccco1

Standard InChI:  InChI=1S/C29H30N2O6/c32-27(30-16-18-8-10-20(11-9-18)19-5-2-1-3-6-19)21(15-22-7-4-14-36-22)17-31-28(33)25-23-12-13-24(37-23)26(25)29(34)35/h1-11,14,21,23-26H,12-13,15-17H2,(H,30,32)(H,31,33)(H,34,35)/t21?,23-,24+,25-,26+/m1/s1

Standard InChI Key:  INSGCBBKBKLHGO-HOXZTBFISA-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: 502.57

Molecular Weight (Monoisotopic): 502.2104

AlogP: 3.42

#Rotatable Bonds: 10

Polar Surface Area: 117.87

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.32

CX Basic pKa:

CX LogP: 2.76

CX LogD: -0.19

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -0.47

References

1. Ren Y, Kinghorn AD..  (2021)  Antitumor potential of the protein phosphatase inhibitor, cantharidin, and selected derivatives.,  32  [PMID:33454654] [10.1016/j.bmc.2021.116012]

Source

Source(1):

• Scientific Literature