3-[9-(4-Chloro-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: ALA4513501

PubChem CID: 155538911

Max Phase: Preclinical

Molecular Formula: C33H28ClN5O6

Molecular Weight: 626.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C(\C#N)n2cc([N+](=O)[O-])nc2C)c2c(c1OCc1ccc(Cl)cc1)CN1CCc3cc4c(cc3C1C2)OCO4

Standard InChI:  InChI=1S/C33H28ClN5O6/c1-19-36-32(39(40)41)16-38(19)24(14-35)9-22-11-31(42-2)33(43-17-20-3-5-23(34)6-4-20)27-15-37-8-7-21-10-29-30(45-18-44-29)13-26(21)28(37)12-25(22)27/h3-6,9-11,13,16,28H,7-8,12,15,17-18H2,1-2H3/b24-9+

Standard InChI Key:  QQRHHJHAKVFYPS-PGGKNCGUSA-N

Molfile:  

 
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M  CHG  2  35   1  37  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4513501

   ---

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: 626.07

Molecular Weight (Monoisotopic): 625.1728

AlogP: 6.25

#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: 5.27

CX LogP: 6.01

CX LogD: 6.00

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: -0.29

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