Rac-8-(4-(3-(4-Hydroxyphenyl)-6-(N-(p-tolyl)-N-(2,2,2-trifluoroethyl)sulfamoyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenylamino)-8-oxooctanoic acid

ID: ALA4875988

Chembl Id: CHEMBL4875988

PubChem CID: 162621246

Max Phase: Preclinical

Molecular Formula: C35H37F3N2O7S

Molecular Weight: 686.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1

Standard InChI:  InChI=1S/C35H37F3N2O7S/c1-22-8-16-26(17-9-22)40(21-35(36,37)38)48(45,46)29-20-28-32(23-12-18-27(41)19-13-23)33(34(29)47-28)24-10-14-25(15-11-24)39-30(42)6-4-2-3-5-7-31(43)44/h8-19,28-29,34,41H,2-7,20-21H2,1H3,(H,39,42)(H,43,44)

Standard InChI Key:  DIHJQOKOOZCBRS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4875988

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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: 686.75

Molecular Weight (Monoisotopic): 686.2274

AlogP: 6.91

#Rotatable Bonds: 14

Polar Surface Area: 133.24

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.45

CX Basic pKa: ┄

CX LogP: 6.29

CX LogD: 3.43

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.16

Np Likeness Score: -0.46

References

1. Zhao C, Tang C, Li C, Ning W, Hu Z, Xin L, Zhou HB, Huang J..  (2021)  Novel hybrid conjugates with dual estrogen receptor α degradation and histone deacetylase inhibitory activities for breast cancer therapy.,  40  [PMID:33965842] [10.1016/j.bmc.2021.116185]

Source

Source(1):

• Scientific Literature