Kinobeon A

ID: ALA4793063

Cas Number: 155239-87-5

PubChem CID: 10237057

Max Phase: Preclinical

Molecular Formula: C20H20O6

Molecular Weight: 356.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC1=CC(=C/C=C/C=C2C=C(OC)C(=O)C(OC)=C2)C=C(OC)C1=O

Standard InChI:  InChI=1S/C20H20O6/c1-23-15-9-13(10-16(24-2)19(15)21)7-5-6-8-14-11-17(25-3)20(22)18(12-14)26-4/h5-12H,1-4H3/b6-5+

Standard InChI Key:  KQTQOJWCKLPTGL-AATRIKPKSA-N

Molfile:  

 
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   19.8878  -11.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8878  -11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5998  -12.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3118  -11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3118  -11.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5998  -10.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0275  -10.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7408  -11.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4565  -10.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1697  -11.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8854  -10.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5955  -11.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3091  -10.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3158   -9.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6027   -9.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8829   -9.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0209  -11.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0153  -11.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6080   -8.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3250   -8.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0331   -9.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1739  -12.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5998  -13.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8853  -13.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1722  -10.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1697   -9.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 16  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 14 21  2  0
  2 22  2  0
  3 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4793063

   Kinobeon A

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: 356.37

Molecular Weight (Monoisotopic): 356.1260

AlogP: 2.68

#Rotatable Bonds: 6

Polar Surface Area: 71.06

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.17

CX LogD: 1.17

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: 0.51

References

1. Roulier B,Pérès B,Haudecoeur R.  (2020)  Advances in the Design of Genuine Human Tyrosinase Inhibitors for Targeting Melanogenesis and Related Pigmentations.,  63  (22.0): [PMID:32787103] [10.1021/acs.jmedchem.0c00994]

Source

Source(1):

• Scientific Literature