(E)-2-((5R,6S)-9-(Fluoromethyl)-3,6-dimethyl-6-(4-methylpent-3-en-1-yl)-6,7-dihydro-5H-cyclohepta[c]pyridazin-5-yl)vinyl 3-methylbut-2-enoate

ID: ALA5275646

Chembl Id: CHEMBL5275646

Max Phase: Preclinical

Molecular Formula: C25H33FN2O2

Molecular Weight: 412.55

Names and Identifiers

Canonical SMILES:  CC(C)=CCC[C@@]1(C)CC=C(CF)c2nnc(C)cc2[C@@H]1/C=C/OC(=O)C=C(C)C

Standard InChI:  InChI=1S/C25H33FN2O2/c1-17(2)8-7-11-25(6)12-9-20(16-26)24-21(15-19(5)27-28-24)22(25)10-13-30-23(29)14-18(3)4/h8-10,13-15,22H,7,11-12,16H2,1-6H3/b13-10+/t22-,25-/m0/s1

Standard InChI Key:  VTTVKGYWRQYNSS-PMLCUOLPSA-N

Alternative Forms

1. Parent:

   

   ALA5275646

   ---

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: 412.55

Molecular Weight (Monoisotopic): 412.2526

AlogP: 6.40

#Rotatable Bonds: 7

Polar Surface Area: 52.08

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.82

CX LogP: 5.43

CX LogD: 5.43

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.22

Np Likeness Score: 1.74

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