(E)-methyl 3-(3-(N-(cyclohexylmethyl)-6-(methylamino)-2-naphthamido)phenyl)acrylate

ID: ALA4104886

Chembl Id: CHEMBL4104886

PubChem CID: 137657798

Max Phase: Preclinical

Molecular Formula: C29H32N2O3

Molecular Weight: 456.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccc2cc(C(=O)N(CC3CCCCC3)c3cccc(/C=C/C(=O)OC)c3)ccc2c1

Standard InChI:  InChI=1S/C29H32N2O3/c1-30-26-15-14-23-18-25(13-12-24(23)19-26)29(33)31(20-22-7-4-3-5-8-22)27-10-6-9-21(17-27)11-16-28(32)34-2/h6,9-19,22,30H,3-5,7-8,20H2,1-2H3/b16-11+

Standard InChI Key:  IHIPOZBXKSVPOF-LFIBNONCSA-N

Alternative Forms

1. Parent:

   

   ALA4104886

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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: 456.59

Molecular Weight (Monoisotopic): 456.2413

AlogP: 6.29

#Rotatable Bonds: 7

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.40

CX LogP: 6.05

CX LogD: 6.05

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -0.60

References

1. Wang H, Zhao Z, Zhou J, Guo Y, Wang G, Hao H, Xu X..  (2017)  A novel intestinal-restricted FXR agonist.,  27  (15): [PMID:28629595] [10.1016/j.bmcl.2017.06.003]

Source

Source(1):

• Scientific Literature