Sipholenol A-4-O-3',4'-dichlorobenzoate

ID: ALA4847844

PubChem CID: 164610477

Max Phase: Preclinical

Molecular Formula: C37H54Cl2O6

Molecular Weight: 665.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=CC[C@@]2(O)[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@H](OC(=O)c3ccc(Cl)c(Cl)c3)C(C)(C)O[C@H]2CC[C@@]1(C)O

Standard InChI:  InChI=1S/C37H54Cl2O6/c1-22-13-20-37(43)27(14-19-36(37,8)42)32(2,3)24(22)10-12-28-34(6)17-15-29(33(4,5)45-30(34)16-18-35(28,7)41)44-31(40)23-9-11-25(38)26(39)21-23/h9,11,13,21,24,27-30,41-43H,10,12,14-20H2,1-8H3/t24-,27-,28+,29+,30+,34+,35-,36+,37-/m1/s1

Standard InChI Key:  UTWBHLIDSFJPKQ-MNQNIEDISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4847844

   ---

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: 665.74

Molecular Weight (Monoisotopic): 664.3297

AlogP: 8.31

#Rotatable Bonds: 5

Polar Surface Area: 96.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.28

CX Basic pKa: ┄

CX LogP: 7.59

CX LogD: 7.59

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.22

Np Likeness Score: 2.05

References

1. Lu Y, Sun H..  (2020)  Progress in the Development of Small Molecular Inhibitors of Focal Adhesion Kinase (FAK).,  63  (23.0): [PMID:33058670] [10.1021/acs.jmedchem.0c01248]

Source

Source(1):

• Scientific Literature