Rigidol

ID: ALA463613

PubChem CID: 10829117

Max Phase: Preclinical

Molecular Formula: C15H23BrO2

Molecular Weight: 315.25

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Rigidol | Rigidol|CHEMBL463613

Canonical SMILES:  C=C1C[C@H](O)[C@H](Br)C(C)(C)[C@]12C=C[C@@](C)(O)CC2

Standard InChI:  InChI=1S/C15H23BrO2/c1-10-9-11(17)12(16)13(2,3)15(10)7-5-14(4,18)6-8-15/h5,7,11-12,17-18H,1,6,8-9H2,2-4H3/t11-,12-,14+,15-/m0/s1

Standard InChI Key:  RLCBOPJHZRVMGC-VIRABCJISA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   14.9059   -0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6229   -0.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3314   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3364    0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6234    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9056    0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4822   -0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4822   -0.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1985   -1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9108   -0.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1985    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6061    1.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7779    1.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7646    0.3886    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.7673   -1.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0538    1.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6269   -1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1273    0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  1 11  1  0
 11 12  1  0
 11 13  1  0
  7 14  1  6
  8 15  1  6
  4 16  1  1
 10 17  2  0
  4 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA463613

   RIGIDOL

Molecule Features

Natural Product: Yes

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: 315.25

Molecular Weight (Monoisotopic): 314.0881

AlogP: 3.18

#Rotatable Bonds: ┄

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: 3.29

References

1. König GM, Wright AD..  (1997)  Laurencia rigida: chemical investigations of its antifouling dichloromethane extract.,  60  (10): [PMID:9358636] [10.1021/np970181r]

Source

Source(1):

• Scientific Literature