1-((4-Fluorophenyl)sulfonyl)-4-(4-methylpiperazin-1-yl)-1H-Pyrrolo[3,2-c]quinoline

ID: ALA4872451

PubChem CID: 90469382

Max Phase: Preclinical

Molecular Formula: C22H21FN4O2S

Molecular Weight: 424.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2nc3ccccc3c3c2ccn3S(=O)(=O)c2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C22H21FN4O2S/c1-25-12-14-26(15-13-25)22-19-10-11-27(21(19)18-4-2-3-5-20(18)24-22)30(28,29)17-8-6-16(23)7-9-17/h2-11H,12-15H2,1H3

Standard InChI Key:  CNWWVLYFQZMMHT-UHFFFAOYSA-N

Molfile:  

 
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   23.7537  -33.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8588  -25.5640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4872451

   1-(4-Fluorophenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolo[3,2-c]quinoline

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: 424.50

Molecular Weight (Monoisotopic): 424.1369

AlogP: 3.32

#Rotatable Bonds: 3

Polar Surface Area: 58.44

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.84

CX LogP: 3.85

CX LogD: 3.27

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.55

References

1. Zajdel P, Grychowska K, Mogilski S, Kurczab R, Satała G, Bugno R, Kos T, Gołębiowska J, Malikowska-Racia N, Nikiforuk A, Chaumont-Dubel S, Bantreil X, Pawłowski M, Martinez J, Subra G, Lamaty F, Marin P, Bojarski AJ, Popik P..  (2021)  Structure-Based Design and Optimization of FPPQ, a Dual-Acting 5-HT₃ and 5-HT₆ Receptor Antagonist with Antipsychotic and Procognitive Properties.,  64  (18.0): [PMID:34467765] [10.1021/acs.jmedchem.1c00224]

Source

Source(1):

• Scientific Literature