(E)-methyl 3-(3-(6-(dimethylamino)-N-((4'-(dimethylamino)biphenyl-4-yl)methyl)-2-naphthamido)phenyl)acrylate

ID: ALA4089959

Chembl Id: CHEMBL4089959

PubChem CID: 137641917

Max Phase: Preclinical

Molecular Formula: C38H37N3O3

Molecular Weight: 583.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)c2ccc3cc(N(C)C)ccc3c2)c1

Standard InChI:  InChI=1S/C38H37N3O3/c1-39(2)34-19-16-30(17-20-34)29-12-9-28(10-13-29)26-41(36-8-6-7-27(23-36)11-22-37(42)44-5)38(43)33-15-14-32-25-35(40(3)4)21-18-31(32)24-33/h6-25H,26H2,1-5H3/b22-11+

Standard InChI Key:  MIOPIAKFBOTFTD-SSDVNMTOSA-N

Alternative Forms

1. Parent:

   

   ALA4089959

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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: 583.73

Molecular Weight (Monoisotopic): 583.2835

AlogP: 7.67

#Rotatable Bonds: 9

Polar Surface Area: 53.09

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.19

CX LogP: 8.05

CX LogD: 8.05

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.13

Np Likeness Score: -0.70

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