1,3-diethyl-6-hydroxy-5-(2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

ID: ALA4872314

Chembl Id: CHEMBL4872314

PubChem CID: 3696955

Max Phase: Preclinical

Molecular Formula: C22H27N3O6S

Molecular Weight: 461.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c(O)c(C(=O)CC2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)n(CC)c1=S

Standard InChI:  InChI=1S/C22H27N3O6S/c1-5-24-20(27)17(21(28)25(6-2)22(24)32)14(26)10-13-16-12(7-8-23(13)3)9-15-18(19(16)29-4)31-11-30-15/h9,13,27H,5-8,10-11H2,1-4H3

Standard InChI Key:  SSJHCWAKCASLJG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4872314

   1,3-diethyl-6-hydroxy-5-(2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 461.54

Molecular Weight (Monoisotopic): 461.1621

AlogP: 2.66

#Rotatable Bonds: 6

Polar Surface Area: 95.16

Molecular Species: ACID

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.78

CX Basic pKa: 6.80

CX LogP: 1.56

CX LogD: 1.11

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: 0.30

References

1. Ivanenkov YA, Yu Filyaeva K, Matniyazov RT, Baymiev AK, Baymiev AK, Vladimirova AA, Yamidanov RS, Mavzyutov AR, Zileeva ZR, Zainullina LF, Vakhitova JV, Marina VI, Terentiev VA, Osterman IA, Kartsev VG, Bezrukov DS, Dontsova OA..  (2021)  Antibacterial activity of noscapine analogs.,  43  [PMID:33892103] [10.1016/j.bmcl.2021.128055]

Source

Source(1):

• Scientific Literature