(S)-2-(3-(3-isopropylpiperazin-1-yl)-1,2,4-triazin-6-yl)-5-(2-methylimidazo[1,2-a]pyrazin-6-yl)phenol

ID: ALA4859053

PubChem CID: 156887391

Max Phase: Preclinical

Molecular Formula: C23H26N8O

Molecular Weight: 430.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cn2cc(-c3ccc(-c4cnc(N5CCN[C@@H](C(C)C)C5)nn4)c(O)c3)ncc2n1

Standard InChI:  InChI=1S/C23H26N8O/c1-14(2)19-12-30(7-6-24-19)23-26-9-18(28-29-23)17-5-4-16(8-21(17)32)20-13-31-11-15(3)27-22(31)10-25-20/h4-5,8-11,13-14,19,24,32H,6-7,12H2,1-3H3/t19-/m1/s1

Standard InChI Key:  WRMIMSICNFPHGM-LJQANCHMSA-N

Molfile:  

 
     RDKit          2D

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   27.8871   -3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5962   -3.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5957   -4.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8825   -4.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8821   -5.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5943   -6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5984   -8.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.0258   -7.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6007   -9.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8885   -9.9146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8904  -10.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3153   -9.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3206  -10.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6078  -11.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7907  -11.9619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6140  -12.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9414  -11.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0317  -12.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4556   -2.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1677   -1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  7  1  0
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 17 18  2  0
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 10 13  1  0
  1 19  1  6
 18 20  1  0
 21 22  1  0
 22 23  2  0
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 24 21  2  0
 16 21  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
 28 30  1  0
 19 31  1  0
 19 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4859053

   ---

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: 430.52

Molecular Weight (Monoisotopic): 430.2230

AlogP: 2.70

#Rotatable Bonds: 4

Polar Surface Area: 104.36

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.88

CX Basic pKa: 9.06

CX LogP: 1.00

CX LogD: 0.66

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -0.76

References

1. Sabnis RW..  (2021)  Novel Substituted Heteroaryl Compounds for Treating Huntington's Disease.,  12  (12.0): [PMID:34917244] [10.1021/acsmedchemlett.1c00607]

Source

Source(1):

• Scientific Literature