(S)-((2R,3R)-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate

ID: ALA4872206

Chembl Id: CHEMBL4872206

PubChem CID: 164619023

Max Phase: Preclinical

Molecular Formula: C27H28O9

Molecular Weight: 496.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(C[C@@H](O)CCc1ccc(O)c(O)c1)O[C@@H]1Cc2c(O)cc(O)cc2C[C@@H]1c1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C27H28O9/c28-17(4-1-14-2-5-21(30)24(33)7-14)12-27(35)36-26-13-19-16(8-18(29)11-23(19)32)9-20(26)15-3-6-22(31)25(34)10-15/h2-3,5-8,10-11,17,20,26,28-34H,1,4,9,12-13H2/t17-,20+,26+/m0/s1

Standard InChI Key:  YLXFTZYHPZIKSW-ADLZZSLISA-N

Alternative Forms

1. Parent:

   

   ALA4872206

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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: 496.51

Molecular Weight (Monoisotopic): 496.1733

AlogP: 3.10

#Rotatable Bonds: 7

Polar Surface Area: 167.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.84

CX Basic pKa: ┄

CX LogP: 4.09

CX LogD: 4.08

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.19

Np Likeness Score: 1.44

References

1. Tiwari AD, Guan Y, Grabowski DR, Maciejewski JP, Jha BK, Phillips JG..  (2021)  SAR insights into TET2 catalytic domain inhibition: Synthesis of 2-Hydroxy-4-Methylene-pentanedicarboxylates.,  39  [PMID:33894507] [10.1016/j.bmc.2021.116141]

Source

Source(1):

• Scientific Literature