1-amino-4-chloro-2-methyl-anthracene-9,10-dione

ID: ALA4089401

Cas Number: 3225-97-6

PubChem CID: 18593

Product Number: A667860, Order Now?

Max Phase: Preclinical

Molecular Formula: C15H10ClNO2

Molecular Weight: 271.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)c2c(c1N)C(=O)c1ccccc1C2=O

Standard InChI:  InChI=1S/C15H10ClNO2/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6H,17H2,1H3

Standard InChI Key:  XHWWVXZEALFXQA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   37.1354   -9.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1342  -10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8423  -10.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8405   -9.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5491   -9.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5480  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2542  -10.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2565   -9.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9672   -9.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9655  -10.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6711  -10.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3789  -10.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3766   -9.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6704   -9.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2565   -8.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2536  -11.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6685   -8.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.0830   -9.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6704  -11.7397    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  7 10  1  0
  9  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  2  0
  7 16  2  0
 14 17  1  0
 13 18  1  0
 11 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4089401

   1-Amino-4-chloro-2-methylanthraquinone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 271.70

Molecular Weight (Monoisotopic): 271.0400

AlogP: 3.01

#Rotatable Bonds: ┄

Polar Surface Area: 60.16

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.06

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.64

Np Likeness Score: -0.13

References

1. Dutour R, Poirier D..  (2017)  Inhibitors of cytochrome P450 (CYP) 1B1.,  135  [PMID:28458135] [10.1016/j.ejmech.2017.04.042]

Source

Source(1):

• Scientific Literature