7-fluoro-4-(4-(2-(1H-imidazol-1-yl)ethyl)piperazin-1-yl)-pyrrolo[1,2-a]quinoxaline

ID: ALA576046

PubChem CID: 44542078

Max Phase: Preclinical

Molecular Formula: C20H21FN6

Molecular Weight: 364.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc2c(c1)nc(N1CCN(CCn3ccnc3)CC1)c1cccn12

Standard InChI:  InChI=1S/C20H21FN6/c21-16-3-4-18-17(14-16)23-20(19-2-1-6-27(18)19)26-12-10-24(11-13-26)8-9-25-7-5-22-15-25/h1-7,14-15H,8-13H2

Standard InChI Key:  ASQVLAWCAVGHRV-UHFFFAOYSA-N

Molfile:  

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    3.1282  -17.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332  -17.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773  -13.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4265  -15.9128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265  -15.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882  -14.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392  -16.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921  -15.0897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381  -17.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA576046

   7-fluoro-4-(4-(2-(1H-imidazol-1-yl)ethyl)piperazin-1-yl)-pyrrolo[1,2-a]quinoxaline

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 364.43

Molecular Weight (Monoisotopic): 364.1812

AlogP: 2.65

#Rotatable Bonds: 4

Polar Surface Area: 41.60

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.76

CX LogP: 2.40

CX LogD: 1.88

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -2.08

References

1. Butini S, Budriesi R, Hamon M, Morelli E, Gemma S, Brindisi M, Borrelli G, Novellino E, Fiorini I, Ioan P, Chiarini A, Cagnotto A, Mennini T, Fracasso C, Caccia S, Campiani G..  (2009)  Novel, potent, and selective quinoxaline-based 5-HT(3) receptor ligands. 1. Further structure-activity relationships and pharmacological characterization.,  52  (21): [PMID:19831400] [10.1021/jm901126m]

Source

Source(1):

• Scientific Literature