(1H-Indazol-3-yl)(4-(2-(pyridin-3-yloxy)ethyl)piperazin-1-yl)methanone

ID: ALA4538239

PubChem CID: 71724975

Max Phase: Preclinical

Molecular Formula: C19H21N5O2

Molecular Weight: 351.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1n[nH]c2ccccc12)N1CCN(CCOc2cccnc2)CC1

Standard InChI:  InChI=1S/C19H21N5O2/c25-19(18-16-5-1-2-6-17(16)21-22-18)24-10-8-23(9-11-24)12-13-26-15-4-3-7-20-14-15/h1-7,14H,8-13H2,(H,21,22)

Standard InChI Key:  OBZMXWUQHYLQEP-UHFFFAOYSA-N

Molfile:  

 
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   32.4396  -27.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1503  -27.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7266  -27.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8652  -27.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5738  -27.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5755  -26.1835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8626  -25.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1480  -26.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2877  -25.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9992  -26.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7114  -25.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.4188  -26.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4141  -27.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1247  -27.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8379  -27.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8359  -26.1810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1246  -25.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7834  -28.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0411  -29.5029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1123  -28.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8596  -29.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4065  -30.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2062  -29.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4561  -29.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9075  -28.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  2  4  2  0
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  1 19  2  0
 19 20  1  0
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 22 20  1  0
 21 22  2  0
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 24 25  1  0
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 26 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4538239

   1H-indazol-3-yl-[4-(2-pyridin-3-yloxyethyl)piperazin-1-yl]methanone

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: 351.41

Molecular Weight (Monoisotopic): 351.1695

AlogP: 1.79

#Rotatable Bonds: 5

Polar Surface Area: 74.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.95

CX Basic pKa: 6.35

CX LogP: 1.25

CX LogD: 1.22

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: -1.93

References

1. Moritz AE, Free RB, Weiner WS, Akano EO, Gandhi D, Abramyan A, Keck TM, Ferrer M, Hu X, Southall N, Steiner J, Aubé J, Shi L, Frankowski KJ, Sibley DR..  (2020)  Discovery, Optimization, and Characterization of ML417: A Novel and Highly Selective D3 Dopamine Receptor Agonist.,  63  (10): [PMID:32342685] [10.1021/acs.jmedchem.0c00424]

Source

Source(1):

• Scientific Literature