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

ID: ALA4164915

Chembl Id: CHEMBL4164915

PubChem CID: 145959586

Max Phase: Preclinical

Molecular Formula: C37H38ClN3O8

Molecular Weight: 688.18

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(-c5ccccc5)nn4)C=C[C@]32C(=O)OCOC(C)=O)cc1

Standard InChI:  InChI=1S/C37H38ClN3O8/c1-24-17-31-19-27(14-16-41-21-34(39-40-41)29-7-5-4-6-8-29)13-15-37(31,36(45)49-23-47-26(3)43)32(18-24)20-33(38)28-9-11-30(12-10-28)35(44)48-22-46-25(2)42/h4-13,15,18,20-21,27,31-32H,14,16-17,19,22-23H2,1-3H3/b33-20-/t27-,31-,32-,37-/m0/s1

Standard InChI Key:  JIWLBMMRHHWXRO-GUTWKURUSA-N

Alternative Forms

1. Parent:

   

   ALA4164915

   ---

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: 688.18

Molecular Weight (Monoisotopic): 687.2347

AlogP: 6.50

#Rotatable Bonds: 12

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: ┄

CX LogP: 6.60

CX LogD: 6.60

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.12

Np Likeness Score: 0.39

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