ID: ALA5198997

Max Phase: Preclinical

Molecular Formula: C29H32N2O6S

Molecular Weight: 536.65

Representations

Canonical SMILES:  CCCCCCOc1c(OC)cc(/C=C2\SC(=O)NC2=O)c2c1CN1CCc3cc4c(cc3C1C2)OCO4

Standard InChI:  InChI=1S/C29H32N2O6S/c1-3-4-5-6-9-35-27-21-15-31-8-7-17-10-23-24(37-16-36-23)14-20(17)22(31)13-19(21)18(11-25(27)34-2)12-26-28(32)30-29(33)38-26/h10-12,14,22H,3-9,13,15-16H2,1-2H3,(H,30,32,33)/b26-12-

Standard InChI Key:  MLVXMXWVGWISHB-ZRGSRPPYSA-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: 536.65

Molecular Weight (Monoisotopic): 536.1981

AlogP: 5.36

#Rotatable Bonds: 8

Polar Surface Area: 86.33

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.25

CX Basic pKa: 5.22

CX LogP: 4.89

CX LogD: 4.02

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: 0.15

References

1. Gaba S, Saini A, Singh G, Monga V..  (2021)  An insight into the medicinal attributes of berberine derivatives: A review.,  38  [PMID:33848698] [10.1016/j.bmc.2021.116143]

Source

Source(1):

• Scientific Literature