(E)-4-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxoprop-1-en-1-yl)-2-methoxyphenyl diphenylcarbamate

ID: ALA4745075

PubChem CID: 162647681

Max Phase: Preclinical

Molecular Formula: C32H28N2O4

Molecular Weight: 504.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)N2CCc3ccccc3C2)ccc1OC(=O)N(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C32H28N2O4/c1-37-30-22-24(17-19-31(35)33-21-20-25-10-8-9-11-26(25)23-33)16-18-29(30)38-32(36)34(27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-19,22H,20-21,23H2,1H3/b19-17+

Standard InChI Key:  AJGKMXXAHDHHEF-HTXNQAPBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4745075

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 504.59

Molecular Weight (Monoisotopic): 504.2049

AlogP: 6.63

#Rotatable Bonds: 6

Polar Surface Area: 59.08

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.42

CX LogD: 6.42

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -0.61

References

1. Sang Z,Wang K,Bai P,Wu A,Shi J,Liu W,Zhu G,Wang Y,Lan Y,Chen Z,Zhao Y,Qiao Z,Wang C,Tan Z.  (2020)  Design, synthesis and biological evaluation of novel O-carbamoyl ferulamide derivatives as multi-target-directed ligands for the treatment of Alzheimer's disease.,  194  [PMID:32240904] [10.1016/j.ejmech.2020.112265]

Source

Source(1):

• Scientific Literature