(2R,4aR,5S,8aR)-methyl 5-(2-chloro-2-(4-(methoxycarbonyl)phenyl)vinyl)-7-methyl-2-(2-oxo-2-(pyridin-3-ylamino)ethyl)-1,2,4a,5,8,8a-hexahydronaphthalene-4a-carboxylate

ID: ALA4170660

Chembl Id: CHEMBL4170660

PubChem CID: 145949373

Max Phase: Preclinical

Molecular Formula: C30H31ClN2O5

Molecular Weight: 535.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)Nc4cccnc4)C=C[C@]32C(=O)OC)cc1

Standard InChI:  InChI=1S/C30H31ClN2O5/c1-19-13-23-15-20(16-27(34)33-25-5-4-12-32-18-25)10-11-30(23,29(36)38-3)24(14-19)17-26(31)21-6-8-22(9-7-21)28(35)37-2/h4-12,14,17-18,20,23-24H,13,15-16H2,1-3H3,(H,33,34)/b26-17-/t20-,23+,24+,30+/m1/s1

Standard InChI Key:  NIVGGBOPDNULRL-HFDDYEDNSA-N

Alternative Forms

1. Parent:

   

   ALA4170660

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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: 535.04

Molecular Weight (Monoisotopic): 534.1921

AlogP: 5.79

#Rotatable Bonds: 7

Polar Surface Area: 94.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.45

CX Basic pKa: 4.38

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: 0.16

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