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

ID: ALA4168346

Chembl Id: CHEMBL4168346

PubChem CID: 145952997

Max Phase: Preclinical

Molecular Formula: C36H37ClN4O8

Molecular Weight: 689.17

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(-c5cccnc5)nn4)C=C[C@]32C(=O)OCOC(C)=O)cc1

Standard InChI:  InChI=1S/C36H37ClN4O8/c1-23-15-30-17-26(11-14-41-20-33(39-40-41)29-5-4-13-38-19-29)10-12-36(30,35(45)49-22-47-25(3)43)31(16-23)18-32(37)27-6-8-28(9-7-27)34(44)48-21-46-24(2)42/h4-10,12-13,16,18-20,26,30-31H,11,14-15,17,21-22H2,1-3H3/b32-18-/t26-,30-,31-,36-/m0/s1

Standard InChI Key:  JLZYNWFAAMGGLS-QCNMDADRSA-N

Alternative Forms

1. Parent:

   

   ALA4168346

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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: 689.17

Molecular Weight (Monoisotopic): 688.2300

AlogP: 5.90

#Rotatable Bonds: 12

Polar Surface Area: 148.80

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 4.08

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.13

Np Likeness Score: 0.29

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