N-(3,4-dimethylphenyl)-N-methyl-4-oxo-3-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroquinoline-6-sulfonamide

ID: ALA5276990

Max Phase: Preclinical

Molecular Formula: C29H30N4O4S

Molecular Weight: 530.65

Names and Identifiers

Canonical SMILES:  Cc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCN(c5ccccc5)CC4)c(=O)c3c2)cc1C

Standard InChI:  InChI=1S/C29H30N4O4S/c1-20-9-10-23(17-21(20)2)31(3)38(36,37)24-11-12-27-25(18-24)28(34)26(19-30-27)29(35)33-15-13-32(14-16-33)22-7-5-4-6-8-22/h4-12,17-19H,13-16H2,1-3H3,(H,30,34)

Standard InChI Key:  GUOCLWXSVGOEMV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5276990

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 530.65

Molecular Weight (Monoisotopic): 530.1988

AlogP: 3.93

#Rotatable Bonds: 5

Polar Surface Area: 93.79

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.46

CX Basic pKa: 3.42

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.42

Np Likeness Score: -1.68

References

1. Sethi A, Sanam S, Alvala M..  (2021)  Non-carbohydrate strategies to inhibit lectin proteins with special emphasis on galectins.,  222  [PMID:34146913] [10.1016/j.ejmech.2021.113561]

Source

Source(1):

• Scientific Literature