6-(4-acetylpiperazin-1-yl)-N-benzyl-N-methyl-3,4-dihydroquinoline-1(2H)-sulfonamide

ID: ALA4745031

Chembl Id: CHEMBL4745031

PubChem CID: 162648823

Max Phase: Preclinical

Molecular Formula: C23H30N4O3S

Molecular Weight: 442.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C23H30N4O3S/c1-19(28)25-13-15-26(16-14-25)22-10-11-23-21(17-22)9-6-12-27(23)31(29,30)24(2)18-20-7-4-3-5-8-20/h3-5,7-8,10-11,17H,6,9,12-16,18H2,1-2H3

Standard InChI Key:  HGIVSBUXSHCSJC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4745031

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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: 442.59

Molecular Weight (Monoisotopic): 442.2039

AlogP: 2.48

#Rotatable Bonds: 5

Polar Surface Area: 64.17

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.58

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.71

Np Likeness Score: -1.64

References

1. Sun,N.; Ma,X.; Zhou,K.; Zhu,C.; Cao,Z.; Wang,Y.; Xu,J.; Fu,W..  (2020)  Discovery of novel N-sulfonamide-tetrahydroquinolines as potent retinoic acid receptor-related orphan receptor γt inverse agonists for the treatment of autoimmune diseases.,  187  [PMID:31881455] [10.1016/j.ejmech.2019.111984]

Source

Source(1):

• Scientific Literature