ID: ALA5192190

Max Phase: Preclinical

Molecular Formula: C41H35ClN6O10

Molecular Weight: 807.22

Representations

Canonical SMILES:  CCCCc1nc(Cl)c(COC(=O)CCC(=O)Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C41H35ClN6O10/c1-2-3-8-33-43-40(42)28(48(33)20-22-9-11-23(12-10-22)26-6-4-5-7-27(26)41-44-46-47-45-41)21-56-34(52)15-16-35(53)57-31-17-24(13-14-29(31)50)39-38(55)37(54)36-30(51)18-25(49)19-32(36)58-39/h4-7,9-14,17-19,49-51,55H,2-3,8,15-16,20-21H2,1H3,(H,44,45,46,47)

Standard InChI Key:  YZKACDRKIHSSEU-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: 807.22

Molecular Weight (Monoisotopic): 806.2103

AlogP: 6.80

#Rotatable Bonds: 14

Polar Surface Area: 236.01

Molecular Species: ACID

HBA: 15

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.23

CX Basic pKa: 3.81

CX LogP: 7.27

CX LogD: 4.90

Aromatic Rings: 7

Heavy Atoms: 58

QED Weighted: 0.06

Np Likeness Score: -0.08

References

1. Alizadeh SR, Ebrahimzadeh MA..  (2022)  Quercetin derivatives: Drug design, development, and biological activities, a review.,  229  [PMID:34971873] [10.1016/j.ejmech.2021.114068]

Source

Source(1):

• Scientific Literature