10-chloro-7H-benzimidazo[2,1-a]benzo[de]Isoquinolin-7-one

ID: ALA4536502

Cas Number: 23982-76-5

PubChem CID: 1778614

Product Number: C286919, Order Now?

Max Phase: Preclinical

Molecular Formula: C18H9ClN2O

Molecular Weight: 304.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2cccc3cccc(c32)c2nc3ccc(Cl)cc3n12

Standard InChI:  InChI=1S/C18H9ClN2O/c19-11-7-8-14-15(9-11)21-17(20-14)12-5-1-3-10-4-2-6-13(16(10)12)18(21)22/h1-9H

Standard InChI Key:  ZJESJVGSDQOZAT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 26  0  0  0  0  0  0  0  0999 V2000
   22.6002  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3080  -11.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0123  -12.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7227  -11.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7203  -11.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6002  -10.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3073  -11.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0144  -10.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0199   -9.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3123   -9.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6039   -9.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8908  -11.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8863  -11.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1037  -10.9118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1109  -12.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6244  -11.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8104  -11.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4819  -12.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9694  -13.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7816  -12.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6014  -13.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6436  -13.8365    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 13  6  1  0
 12  1  1  0
  1  2  1  0
  7  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  8  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  2  0
 12 13  1  0
 13 14  2  0
 14 16  1  0
 15 12  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  1 21  2  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4536502

   10-Cl-BBQ

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: 304.74

Molecular Weight (Monoisotopic): 304.0403

AlogP: 4.25

#Rotatable Bonds: ┄

Polar Surface Area: 34.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 5

Heavy Atoms: 22

QED Weighted: 0.43

Np Likeness Score: -1.01

References

1. Dolciami D, Ballarotto M, Gargaro M, López-Cara LC, Fallarino F, Macchiarulo A..  (2020)  Targeting Aryl hydrocarbon receptor for next-generation immunotherapies: Selective modulators (SAhRMs) versus rapidly metabolized ligands (RMAhRLs).,  185  [PMID:31727470] [10.1016/j.ejmech.2019.111842]

Source

Source(1):

• Scientific Literature