3-[10-Methoxy-9-(2-oxo-propoxy)-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: ALA4535232

PubChem CID: 155547709

Max Phase: Preclinical

Molecular Formula: C29H27N5O7

Molecular Weight: 557.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C(\C#N)n2cc([N+](=O)[O-])nc2C)c2c(c1OCC(C)=O)CN1CCc3cc4c(cc3C1C2)OCO4

Standard InChI:  InChI=1S/C29H27N5O7/c1-16(35)14-39-29-23-12-32-5-4-18-7-25-26(41-15-40-25)10-22(18)24(32)9-21(23)19(8-27(29)38-3)6-20(11-30)33-13-28(34(36)37)31-17(33)2/h6-8,10,13,24H,4-5,9,12,14-15H2,1-3H3/b20-6+

Standard InChI Key:  ZITFPVDEABWRHW-CGOBSMCZSA-N

Molfile:  

 
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M  CHG  2  35   1  37  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4535232

   ---

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: 557.56

Molecular Weight (Monoisotopic): 557.1910

AlogP: 3.98

#Rotatable Bonds: 7

Polar Surface Area: 141.98

Molecular Species: NEUTRAL

HBA: 11

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.59

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -0.13

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