(2S,Z)-2-methyl-2,3,4,4a,6,7-hexahydro-1H-benzo[7]annulene-5,8-dione

ID: ALA4849737

PubChem CID: 164613883

Max Phase: Preclinical

Molecular Formula: C12H16O2

Molecular Weight: 192.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1CCC2C(=O)CCC(=O)C=C2C1

Standard InChI:  InChI=1S/C12H16O2/c1-8-2-4-11-9(6-8)7-10(13)3-5-12(11)14/h7-8,11H,2-6H2,1H3/t8-,11?/m0/s1

Standard InChI Key:  BTDRLAZGTLGRGV-YMNIQAILSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   22.9589  -11.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2880  -11.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9154  -10.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1799  -12.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1510  -10.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9788   -9.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4921  -12.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5604  -11.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5549  -10.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8377  -10.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1213  -10.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1269  -11.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8487  -12.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4125  -12.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  9  5  1  0
  5  3  1  0
  4  8  2  0
  5  6  2  0
  1  7  2  0
  9  8  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4849737

   ---

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: 192.26

Molecular Weight (Monoisotopic): 192.1150

AlogP: 2.28

#Rotatable Bonds: ┄

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.59

Np Likeness Score: 1.44

References

1. Zhou S, Huang G, Chen G, Liu J..  (2021)  Synthesis, activity and mechanism for double-ring conjugated enones.,  49  [PMID:34390826] [10.1016/j.bmcl.2021.128315]

Source

Source(1):

• Scientific Literature