5-(4-(4,6-dimethylcyclohex-3-enyl)-2-oxobut-3-enyl)-4-methoxy-6,6-dimethyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

ID: ALA4872260

Chembl Id: CHEMBL4872260

PubChem CID: 44654974

Max Phase: Preclinical

Molecular Formula: C25H34INO4

Molecular Weight: 412.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c2c(cc3c1C(CC(=O)/C=C/C1CC=C(C)CC1C)[N+](C)(C)CC3)OCO2.[I-]

Standard InChI:  InChI=1S/C25H34NO4.HI/c1-16-6-7-18(17(2)12-16)8-9-20(27)14-21-23-19(10-11-26(21,3)4)13-22-24(25(23)28-5)30-15-29-22;/h6,8-9,13,17-18,21H,7,10-12,14-15H2,1-5H3;1H/q+1;/p-1/b9-8+;

Standard InChI Key:  KSFASUWLYIAPBU-HRNDJLQDSA-M

Molecule Features

Natural Product: No

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: 412.55

Molecular Weight (Monoisotopic): 412.2482

AlogP: 4.61

#Rotatable Bonds: 5

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.28

CX LogD: 0.28

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: 1.76

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