(E)-N-(2-Dimethylamino-ethyl)-3-[4-((Z)-1,2-diphenyl-but-1-enyl)-phenyl]-N-ethyl-acrylamide

ID: ALA38797

PubChem CID: 9846700

Max Phase: Preclinical

Molecular Formula: C31H36N2O

Molecular Weight: 452.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)N(CC)CCN(C)C)cc1)c1ccccc1

Standard InChI:  InChI=1S/C31H36N2O/c1-5-29(26-13-9-7-10-14-26)31(27-15-11-8-12-16-27)28-20-17-25(18-21-28)19-22-30(34)33(6-2)24-23-32(3)4/h7-22H,5-6,23-24H2,1-4H3/b22-19+,31-29-

Standard InChI Key:  GUDMGLNHTKZVJR-NSEFVXCXSA-N

Molfile:  

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    4.7792    1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA38797

   (E)-N-[2-(dimethylamino)ethyl]-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-ethylprop-2-enamide

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: 452.64

Molecular Weight (Monoisotopic): 452.2828

AlogP: 6.48

#Rotatable Bonds: 10

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.46

CX LogP: 6.67

CX LogD: 5.57

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: -0.43

References

1. Willson TM, Henke BR, Momtahen TM, Charifson PS, Batchelor KW, Lubahn DB, Moore LB, Oliver BB, Sauls HR, Triantafillou JA..  (1994)  3-[4-(1,2-Diphenylbut-1-enyl)phenyl]acrylic acid: a non-steroidal estrogen with functional selectivity for bone over uterus in rats.,  37  (11): [PMID:8201587] [10.1021/jm00037a002]

Source

Source(1):

• Scientific Literature