(2R,4aR,5S,8aR)-acetoxymethyl 5-(2-(4-((acetoxymethoxy)carbonyl)phenyl)-2-chlorovinyl)-2-(2-(4-benzyl-1H-1,2,3-triazol-1-yl)ethyl)-7-methyl-1,2,4a,5,8,8a-hexahydronaphthalene-4a-carboxylate

ID: ALA4160437

Chembl Id: CHEMBL4160437

PubChem CID: 145956913

Max Phase: Preclinical

Molecular Formula: C38H40ClN3O8

Molecular Weight: 702.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCn4cc(Cc5ccccc5)nn4)C=C[C@]32C(=O)OCOC(C)=O)cc1

Standard InChI:  InChI=1S/C38H40ClN3O8/c1-25-17-32-19-29(14-16-42-22-34(40-41-42)20-28-7-5-4-6-8-28)13-15-38(32,37(46)50-24-48-27(3)44)33(18-25)21-35(39)30-9-11-31(12-10-30)36(45)49-23-47-26(2)43/h4-13,15,18,21-22,29,32-33H,14,16-17,19-20,23-24H2,1-3H3/b35-21-/t29-,32-,33-,38-/m0/s1

Standard InChI Key:  SPHPOFIEIUWULW-XDWIQRAOSA-N

Alternative Forms

1. Parent:

   

   ALA4160437

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 702.20

Molecular Weight (Monoisotopic): 701.2504

AlogP: 6.43

#Rotatable Bonds: 13

Polar Surface Area: 135.91

Molecular Species: NEUTRAL

HBA: 11

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 0.39

CX LogP: 6.53

CX LogD: 6.53

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: 0.45

References

1. Abou Samra A, Robert A, Gov C, Favre L, Eloy L, Jacquet E, Bignon J, Wiels J, Desrat S, Roussi F..  (2018)  Dual inhibitors of the pro-survival proteins Bcl-2 and Mcl-1 derived from natural compound meiogynin A.,  148  [PMID:29453135] [10.1016/j.ejmech.2018.01.100]

Source

Source(1):

• Scientific Literature