1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridyl]phenyl]piperazine

ID: ALA4517408

PubChem CID: 134691232

Max Phase: Preclinical

Molecular Formula: C25H29N3O3

Molecular Weight: 419.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC

Standard InChI:  InChI=1S/C25H29N3O3/c1-17-21(18-5-7-20(8-6-18)28-11-9-26-10-12-28)15-27-16-22(17)19-13-23(29-2)25(31-4)24(14-19)30-3/h5-8,13-16,26H,9-12H2,1-4H3

Standard InChI Key:  RKBYYWVZFBATHQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.2720  -23.4193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5588  -23.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.2682  -25.0610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   34.1025  -17.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1055  -18.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8154  -18.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8198  -19.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3783  -16.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6676  -16.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8076  -17.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5179  -17.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6851  -20.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4517408

   ---

2. Alternative Forms:

   

   ALA4517408

   ---
3. 

   ALA4517408

   ---

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: 419.53

Molecular Weight (Monoisotopic): 419.2209

AlogP: 4.16

#Rotatable Bonds: 6

Polar Surface Area: 55.85

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.88

CX LogP: 3.66

CX LogD: 2.18

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: -0.32

References

1. Ensan D, Smil D, Zepeda-Velázquez CA, Panagopoulos D, Wong JF, Williams EP, Adamson R, Bullock AN, Kiyota T, Aman A, Roberts OG, Edwards AM, O'Meara JA, Isaac MB, Al-Awar R..  (2020)  Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma.,  63  (9): [PMID:32369358] [10.1021/acs.jmedchem.0c00395]

2. Smil D, Wong JF, Williams EP, Adamson RJ, Howarth A, McLeod DA, Mamai A, Kim S, Wilson BJ, Kiyota T, Aman A, Owen J, Poda G, Horiuchi KY, Kuznetsova E, Ma H, Hamblin JN, Cramp S, Roberts OG, Edwards AM, Uehling D, Al-Awar R, Bullock AN, O'Meara JA, Isaac MB..  (2020)  Leveraging an Open Science Drug Discovery Model to Develop CNS-Penetrant ALK2 Inhibitors for the Treatment of Diffuse Intrinsic Pontine Glioma.,  63  (17): [PMID:32787083] [10.1021/acs.jmedchem.0c01199]

Source

Source(1):

• Scientific Literature