(E)-2-((4R,5S)-8-(Fluoromethyl)-2,5-dimethyl-5-(4-methylpent-3-en-1-yl)-5,6-dihydro-4H-cyclohepta[b]furan-4-yl)vinyl 3-methylbut-2-enoate

ID: ALA5279807

Chembl Id: CHEMBL5279807

Max Phase: Preclinical

Molecular Formula: C25H33FO3

Molecular Weight: 400.53

Names and Identifiers

Canonical SMILES:  CC(C)=CCC[C@@]1(C)CC=C(CF)c2oc(C)cc2[C@@H]1/C=C/OC(=O)C=C(C)C

Standard InChI:  InChI=1S/C25H33FO3/c1-17(2)8-7-11-25(6)12-9-20(16-26)24-21(15-19(5)29-24)22(25)10-13-28-23(27)14-18(3)4/h8-10,13-15,22H,7,11-12,16H2,1-6H3/b13-10+/t22-,25-/m0/s1

Standard InChI Key:  KMVGSJOYAVCEIU-PMLCUOLPSA-N

Alternative Forms

1. Parent:

   

   ALA5279807

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 400.53

Molecular Weight (Monoisotopic): 400.2414

AlogP: 7.20

#Rotatable Bonds: 7

Polar Surface Area: 39.44

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.37

CX LogD: 6.37

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.21

Np Likeness Score: 2.14

References

1. Li M, She X, Ou Y, Liu J, Yuan Z, Zhao QS..  (2022)  Design, synthesis and biological evaluation of a new class of Hsp90 inhibitors vibsanin C derivatives.,  244  [PMID:36274275] [10.1016/j.ejmech.2022.114844]

Source

Source(1):

• Scientific Literature