(2R,4aR,5S,8aR)-acetoxymethyl 5-(2-(4-((acetoxymethoxy)carbonyl)phenyl)-2-chlorovinyl)-2-(2-(4-chlorobenzylamino)-2-oxoethyl)-7-methyl-1,2,4a,5,8,8a-hexahydronaphthalene-4a-carboxylate

ID: ALA4167271

Chembl Id: CHEMBL4167271

PubChem CID: 145954556

Max Phase: Preclinical

Molecular Formula: C36H37Cl2NO9

Molecular Weight: 698.60

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](CC(=O)NCc4ccc(Cl)cc4)C=C[C@]32C(=O)OCOC(C)=O)cc1

Standard InChI:  InChI=1S/C36H37Cl2NO9/c1-22-14-29-16-26(17-33(42)39-19-25-4-10-31(37)11-5-25)12-13-36(29,35(44)48-21-46-24(3)41)30(15-22)18-32(38)27-6-8-28(9-7-27)34(43)47-20-45-23(2)40/h4-13,15,18,26,29-30H,14,16-17,19-21H2,1-3H3,(H,39,42)/b32-18-/t26-,29+,30+,36+/m1/s1

Standard InChI Key:  BNLIXRCAZXCUSL-PHPKQSEWSA-N

Alternative Forms

1. Parent:

   

   ALA4167271

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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: 698.60

Molecular Weight (Monoisotopic): 697.1845

AlogP: 6.51

#Rotatable Bonds: 12

Polar Surface Area: 134.30

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.89

CX LogD: 5.89

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.15

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