(3aR,4R,5S,5aR,10bR)-3a-hydroxy-N,8,10-trimethoxy-5a-(4-methoxyphenyl)-N,2-dimethyl-5-phenyl-3a,4,5,5a-tetrahydro-1H-benzofuro[3',2':1,5]cyclopenta[1,2-d]imidazole-4-carboxamide

ID: ALA5268659

Chembl Id: CHEMBL5268659

Max Phase: Preclinical

Molecular Formula: C31H33N3O7

Molecular Weight: 559.62

Names and Identifiers

Canonical SMILES:  COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@@]24NC(C)=N[C@@]4(O)[C@H](C(=O)N(C)OC)[C@H]3c2ccccc2)cc1

Standard InChI:  InChI=1S/C31H33N3O7/c1-18-32-30-26-23(39-5)16-22(38-4)17-24(26)41-29(30,20-12-14-21(37-3)15-13-20)25(19-10-8-7-9-11-19)27(31(30,36)33-18)28(35)34(2)40-6/h7-17,25,27,36H,1-6H3,(H,32,33)/t25-,27+,29+,30-,31-/m1/s1

Standard InChI Key:  GEGBQVSIWBLDJE-GRNIXUCMSA-N

Alternative Forms

1. Parent:

   

   ALA5268659

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 559.62

Molecular Weight (Monoisotopic): 559.2319

AlogP: 3.34

#Rotatable Bonds: 7

Polar Surface Area: 111.08

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.94

CX Basic pKa: 3.95

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.42

Np Likeness Score: 0.38

References

1. Fan A, Sharp PP..  (2021)  Inhibitors of Eukaryotic Translational Machinery as Therapeutic Agents.,  64  (5.0): [PMID:33592144] [10.1021/acs.jmedchem.0c01746]

Source

Source(1):

• Scientific Literature