5',8'-dihydroxy-4'H-spiro[cyclopentane-1,1'-naphthalen]-4'-one

ID: ALA4795847

Cas Number: 104260-73-3

PubChem CID: 13951156

Max Phase: Preclinical

Molecular Formula: C14H14O3

Molecular Weight: 230.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1C=CC2(CCCC2)c2c(O)ccc(O)c21

Standard InChI:  InChI=1S/C14H14O3/c15-9-3-4-11(17)13-12(9)10(16)5-8-14(13)6-1-2-7-14/h3-5,8,15,17H,1-2,6-7H2

Standard InChI Key:  MPSXUFLJWIRFMD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   15.1808   -3.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5989   -4.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9686   -5.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7791   -4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9102   -4.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0613   -2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0601   -3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7682   -3.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4757   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8925   -3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8878   -2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4750   -2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1788   -2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1757   -1.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7651   -1.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7716   -2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7701   -4.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 16  6  1  0
 12  9  1  0
  9  1  1  0
  1 10  1  0
 10 11  2  0
 11 13  1  0
 12 13  1  0
 13 14  2  0
 15 16  1  0
 16 12  2  0
  8 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4795847

   Collagen-IN-1

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: 230.26

Molecular Weight (Monoisotopic): 230.0943

AlogP: 2.66

#Rotatable Bonds: ┄

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.88

CX Basic pKa: ┄

CX LogP: 3.33

CX LogD: 3.32

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.67

Np Likeness Score: 1.73

References

1. Méndez D,Urra FA,Millas-Vargas JP,Alarcón M,Rodríguez-Lavado J,Palomo I,Trostchansky A,Araya-Maturana R,Fuentes E.  (2020)  Synthesis of antiplatelet ortho-carbonyl hydroquinones with differential action on platelet aggregation stimulated by collagen or TRAP-6.,  192  [PMID:32155530] [10.1016/j.ejmech.2020.112187]

Source

Source(1):

• Scientific Literature