3-(2-(4-(6-methoxynaphthalen-2-yl)phenyl)-4-methylmorpholin-2-yloxy)propan-1-ol hydrobromide

ID: ALA4467611

PubChem CID: 155532673

Max Phase: Preclinical

Molecular Formula: C25H30BrNO4

Molecular Weight: 407.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Br.COc1ccc2cc(-c3ccc(C4(OCCCO)CN(C)CCO4)cc3)ccc2c1

Standard InChI:  InChI=1S/C25H29NO4.BrH/c1-26-12-15-30-25(18-26,29-14-3-13-27)23-9-6-19(7-10-23)20-4-5-22-17-24(28-2)11-8-21(22)16-20;/h4-11,16-17,27H,3,12-15,18H2,1-2H3;1H

Standard InChI Key:  NLVHMACKOOJIRI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   27.8150  -20.1230    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   27.5361  -17.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5403  -18.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2528  -18.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1193  -18.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1193  -19.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8314  -19.8978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5435  -19.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8314  -18.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8314  -20.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9685  -18.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6805  -18.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6768  -17.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9551  -17.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2461  -17.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3836  -17.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1011  -17.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8125  -16.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3771  -16.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8195  -17.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8153  -16.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0988  -16.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0945  -15.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0855  -15.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8032  -16.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5138  -15.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5079  -14.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7853  -14.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0778  -14.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2187  -14.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9369  -14.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  3  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  3  9  1  0
  7 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  4  1  0
 16 17  2  0
 17 18  1  0
 18 25  2  0
 24 19  2  0
 19 16  1  0
 13 16  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
M  END

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: 407.51

Molecular Weight (Monoisotopic): 407.2097

AlogP: 4.03

#Rotatable Bonds: 7

Polar Surface Area: 51.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.45

CX LogP: 4.06

CX LogD: 4.01

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: 0.26

References

1. Matralis AN, Kourounakis AP..  (2019)  Optimizing the Pharmacological Profile of New Bifunctional Antihyperlipidemic/Antioxidant Morpholine Derivatives.,  10  (1): [PMID:30655954] [10.1021/acsmedchemlett.8b00469]

Source

Source(1):

• Scientific Literature