4-((5R,6S)-3,6-Dimethyl-5-((E)-2-((3-methylbut-2-enoyl)oxy)vinyl)-6-(4-methylpent-3-en-1-yl)-6,7-dihydro-5H-cyclohepta[c]pyridazin-9-yl)methoxy)-4-oxobutanoic acid

ID: ALA5291232

Chembl Id: CHEMBL5291232

Max Phase: Preclinical

Molecular Formula: C29H38N2O6

Molecular Weight: 510.63

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H38N2O6/c1-19(2)8-7-13-29(6)14-11-22(18-37-26(34)10-9-25(32)33)28-23(17-21(5)30-31-28)24(29)12-15-36-27(35)16-20(3)4/h8,11-12,15-17,24H,7,9-10,13-14,18H2,1-6H3,(H,32,33)/b15-12+/t24-,29-/m0/s1

Standard InChI Key:  SJPKQLVKWQBWQY-WCJYFFLOSA-N

Alternative Forms

1. Parent:

   

   ALA5291232

   ---

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: 510.63

Molecular Weight (Monoisotopic): 510.2730

AlogP: 5.84

#Rotatable Bonds: 11

Polar Surface Area: 115.68

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.69

CX Basic pKa: 2.75

CX LogP: 4.46

CX LogD: 1.46

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.17

Np Likeness Score: 1.64

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