3-[9-(2,4-Dichloro-benzyloxy)-10-methoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-12-yl]-2-(2-methyl-4-nitro-imidazol-1-yl)-acrylonitrile

ID: ALA4558995

PubChem CID: 155557739

Max Phase: Preclinical

Molecular Formula: C33H27Cl2N5O6

Molecular Weight: 660.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C(\C#N)n2cc([N+](=O)[O-])nc2C)c2c(c1OCc1ccc(Cl)cc1Cl)CN1CCc3cc4c(cc3C1C2)OCO4

Standard InChI:  InChI=1S/C33H27Cl2N5O6/c1-18-37-32(40(41)42)15-39(18)23(13-36)7-21-9-31(43-2)33(44-16-20-3-4-22(34)10-27(20)35)26-14-38-6-5-19-8-29-30(46-17-45-29)12-25(19)28(38)11-24(21)26/h3-4,7-10,12,15,28H,5-6,11,14,16-17H2,1-2H3/b23-7+

Standard InChI Key:  KVWIVPXLTJVPOK-HCGXMYGOSA-N

Molfile:  

 
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M  CHG  2  35   1  37  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4558995

   ---

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: 660.51

Molecular Weight (Monoisotopic): 659.1338

AlogP: 6.90

#Rotatable Bonds: 7

Polar Surface Area: 124.91

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 5.24

CX LogP: 6.61

CX LogD: 6.61

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: -0.43

References

1. Zhang J, Ba Y, Wang S, Yang H, Hou X, Xu Z..  (2019)  Nitroimidazole-containing compounds and their antibacterial and antitubercular activities.,  179  [PMID:31260891] [10.1016/j.ejmech.2019.06.068]

Source

Source(1):

• Scientific Literature