4-(1-chloro-2-((1S,4aR,6R,8aR)-8a-(methoxycarbonyl)-3-methyl-6-(2-(4-morpholinophenylamino)-2-oxoethyl)-1,4,4a,5,6,8a-hexahydronaphthalen-1-yl)vinyl)benzoic acid

ID: ALA4168747

Chembl Id: CHEMBL4168747

PubChem CID: 145955049

Max Phase: Preclinical

Molecular Formula: C34H37ClN2O6

Molecular Weight: 605.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@]12C=C[C@@H](CC(=O)Nc3ccc(N4CCOCC4)cc3)C[C@@H]1CC(C)=C[C@H]2/C=C(\Cl)c1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C34H37ClN2O6/c1-22-17-26-19-23(20-31(38)36-28-7-9-29(10-8-28)37-13-15-43-16-14-37)11-12-34(26,33(41)42-2)27(18-22)21-30(35)24-3-5-25(6-4-24)32(39)40/h3-12,18,21,23,26-27H,13-17,19-20H2,1-2H3,(H,36,38)(H,39,40)/b30-21-/t23-,26+,27+,34+/m1/s1

Standard InChI Key:  KLIMEHIDGTXBES-YQLORXPGSA-N

Alternative Forms

1. Parent:

   

   ALA4168747

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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: 605.13

Molecular Weight (Monoisotopic): 604.2340

AlogP: 6.15

#Rotatable Bonds: 8

Polar Surface Area: 105.17

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.98

CX Basic pKa: 1.05

CX LogP: 5.40

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.28

Np Likeness Score: -0.04

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