(R)-4-((diethylamino)methyl)-N-(2-methoxyphenethyl)-N-(pyrrolidin-3-yl)benzamide dihydrochloride

ID: ALA4568514

Cas Number: 2248666-66-0

PubChem CID: 90488837

Product Number: P288702, Order Now?

Max Phase: Preclinical

Molecular Formula: C25H37Cl2N3O2

Molecular Weight: 409.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)Cc1ccc(C(=O)N(CCc2ccccc2OC)[C@@H]2CCNC2)cc1.Cl.Cl

Standard InChI:  InChI=1S/C25H35N3O2.2ClH/c1-4-27(5-2)19-20-10-12-22(13-11-20)25(29)28(23-14-16-26-18-23)17-15-21-8-6-7-9-24(21)30-3;;/h6-13,23,26H,4-5,14-19H2,1-3H3;2*1H/t23-;;/m1../s1

Standard InChI Key:  GSUZWFZKTIOWTI-MQWQBNKOSA-N

Molfile:  

     RDKit          2D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.0583  -13.1082    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6527  -14.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516  -14.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663  -15.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828  -14.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799  -14.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645  -13.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621  -12.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463  -12.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439  -11.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547  -10.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728  -11.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928  -13.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5088  -14.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282  -11.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705  -12.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7853  -12.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995  -12.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4943  -11.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7790  -11.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355  -10.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281  -10.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177  -10.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717  -11.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2157  -12.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9284  -12.4486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6446  -12.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9248  -11.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6375  -11.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3573  -12.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5832  -14.0748    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  6 14  1  0
 14 15  1  0
 16 10  1  6
 13 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 13  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 16  1  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 28 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: 409.57

Molecular Weight (Monoisotopic): 409.2729

AlogP: 3.58

#Rotatable Bonds: 10

Polar Surface Area: 44.81

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.42

CX LogP: 3.37

CX LogD: -1.13

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -1.10

References

1. Dighe SN, Ekwudu O, Dua K, Chellappan DK, Katavic PL, Collet TA..  (2019)  Recent update on anti-dengue drug discovery.,  176  [PMID:31128447] [10.1016/j.ejmech.2019.05.010]

Source

Source(1):

• Scientific Literature