3-(((2-chloro-6-fluorobenzyl)thio)methyl)-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroquinoxalin-2(1H)-one

ID: ALA5288093

Max Phase: Preclinical

Molecular Formula: C27H26ClFN4O2S

Molecular Weight: 525.05

Names and Identifiers

Canonical SMILES:  O=C1Nc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2NC1CSCc1c(F)cccc1Cl

Standard InChI:  InChI=1S/C27H26ClFN4O2S/c28-21-7-4-8-22(29)20(21)16-36-17-25-26(34)31-24-15-18(9-10-23(24)30-25)27(35)33-13-11-32(12-14-33)19-5-2-1-3-6-19/h1-10,15,25,30H,11-14,16-17H2,(H,31,34)

Standard InChI Key:  MROHAMKWAMGONL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5288093

   ---

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: 525.05

Molecular Weight (Monoisotopic): 524.1449

AlogP: 5.11

#Rotatable Bonds: 6

Polar Surface Area: 64.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.47

CX Basic pKa: 3.42

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.47

Np Likeness Score: -1.61

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