(1R,2'S,5R,6S)-5,6-Dihydroxy-4-methyl-2',3'-dihydrospiro[cyclohexane-1,1'-inden]-3-ene-2'-carboxylic acid

ID: ALA3764859

Chembl Id: CHEMBL3764859

PubChem CID: 127027408

Max Phase: Preclinical

Molecular Formula: C16H18O4

Molecular Weight: 274.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=CC[C@@]2(c3ccccc3C[C@@H]2C(=O)O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C16H18O4/c1-9-6-7-16(14(18)13(9)17)11-5-3-2-4-10(11)8-12(16)15(19)20/h2-6,12-14,17-18H,7-8H2,1H3,(H,19,20)/t12-,13-,14-,16+/m1/s1

Standard InChI Key:  UFHRVJOFUGOCHM-KQTLUZQSSA-N

Alternative Forms

1. Parent:

   

   ALA3764859

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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: 274.32

Molecular Weight (Monoisotopic): 274.1205

AlogP: 1.25

#Rotatable Bonds: 1

Polar Surface Area: 77.76

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.36

CX Basic pKa: ┄

CX LogP: 1.39

CX LogD: -1.52

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: 1.69

References

1. Ling T, Gautam LN, Griffith E, Das S, Lang W, Shadrick WR, Shelat A, Lee R, Rivas F..  (2016)  Synthesis and evaluation of colletoic acid core derivatives.,  110  [PMID:26820555] [10.1016/j.ejmech.2016.01.027]

Source

Source(1):

• Scientific Literature