methyl 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)picolinate

ID: ALA5193983

Chembl Id: CHEMBL5193983

PubChem CID: 168287462

Max Phase: Preclinical

Molecular Formula: C25H22N4O8

Molecular Weight: 506.47

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc(-c2ccc(OC)c(OC)c2O)c(N)c(-c2ccc3c(n2)C(=O)C(N)=C(OC)C3=O)n1

Standard InChI:  InChI=1S/C25H22N4O8/c1-34-15-8-6-10(20(30)23(15)35-2)12-9-14(25(33)37-4)29-19(16(12)26)13-7-5-11-18(28-13)22(32)17(27)24(36-3)21(11)31/h5-9,30H,26-27H2,1-4H3

Standard InChI Key:  BQIQSIJCPXGLFQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5193983

   ---

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

Calculated Properties

Molecular Weight: 506.47

Molecular Weight (Monoisotopic): 506.1438

AlogP: 2.10

#Rotatable Bonds: 6

Polar Surface Area: 186.18

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.17

CX Basic pKa: ┄

CX LogP: 0.69

CX LogD: 0.68

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: 0.70

References

1. Hafez N, Modather El-Awadly Z, Arafa RK..  (2022)  UCH-L3 structure and function: Insights about a promising drug target.,  227  [PMID:34752952] [10.1016/j.ejmech.2021.113970]

Source

Source(1):

• Scientific Literature