N-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-N-(3,4-dimethoxyphenethyl)-3-(3,4,5-trimethoxyphenyl)propan-1-amine

ID: ALA3735261

PubChem CID: 127034715

Max Phase: Preclinical

Molecular Formula: C31H39NO7

Molecular Weight: 537.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCN(CCCc2cc(OC)c(OC)c(OC)c2)CCc2ccc3c(c2)OCO3)cc1OC

Standard InChI:  InChI=1S/C31H39NO7/c1-33-25-10-8-22(17-27(25)34-2)12-15-32(16-13-23-9-11-26-28(18-23)39-21-38-26)14-6-7-24-19-29(35-3)31(37-5)30(20-24)36-4/h8-11,17-20H,6-7,12-16,21H2,1-5H3

Standard InChI Key:  ZJLOUQPMUBFJJT-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3735261

   ---

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: 537.65

Molecular Weight (Monoisotopic): 537.2727

AlogP: 5.18

#Rotatable Bonds: 15

Polar Surface Area: 67.85

Molecular Species: BASE

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.19

CX LogP: 5.51

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -0.12

References

1. Ponnala S, Kapadia N, Harding WW.  (2015)  Identification of tris-(phenylalkyl)amines as new selective h5-HT2Breceptor antagonists,  6  (4): [10.1039/C4MD00418C]

Source

Source(1):

• Scientific Literature