(2R,4aR,5S,8aR)-methyl 5-(2-chloro-2-(4-(methoxycarbonyl)phenyl)vinyl)-2-(2-(4-chlorophenylamino)-2-oxoethyl)-7-methyl-1,2,4a,5,8,8a-hexahydronaphthalene-4a-carboxylate

ID: ALA4175138

Chembl Id: CHEMBL4175138

PubChem CID: 145952150

Max Phase: Preclinical

Molecular Formula: C31H31Cl2NO5

Molecular Weight: 568.50

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)Nc4ccc(Cl)cc4)C=C[C@]32C(=O)OC)cc1

Standard InChI:  InChI=1S/C31H31Cl2NO5/c1-19-14-23-16-20(17-28(35)34-26-10-8-25(32)9-11-26)12-13-31(23,30(37)39-3)24(15-19)18-27(33)21-4-6-22(7-5-21)29(36)38-2/h4-13,15,18,20,23-24H,14,16-17H2,1-3H3,(H,34,35)/b27-18-/t20-,23+,24+,31+/m1/s1

Standard InChI Key:  KPIDRJWCHDCZGT-RLSUFSJPSA-N

Alternative Forms

1. Parent:

   

   ALA4175138

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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: 568.50

Molecular Weight (Monoisotopic): 567.1579

AlogP: 7.05

#Rotatable Bonds: 7

Polar Surface Area: 81.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.46

CX LogD: 6.46

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: 0.21

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