N-(3-chloro-4-fluorophenyl)-2-(N-(4-methoxyphenyl)-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamido)acetamide

ID: ALA4440939

Chembl Id: CHEMBL4440939

PubChem CID: 20862116

Max Phase: Preclinical

Molecular Formula: C20H18ClFN4O6S

Molecular Weight: 496.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1

Standard InChI:  InChI=1S/C20H18ClFN4O6S/c1-11-18(19(28)25-20(29)23-11)33(30,31)26(13-4-6-14(32-2)7-5-13)10-17(27)24-12-3-8-16(22)15(21)9-12/h3-9H,10H2,1-2H3,(H,24,27)(H2,23,25,28,29)

Standard InChI Key:  GTTMYXMQPWOPDV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4440939

   N-(3-Chloro-4-fluorophenyl)-2-[N-(4-methoxyphenyl)6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamido]acetamide

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: 496.90

Molecular Weight (Monoisotopic): 496.0620

AlogP: 2.01

#Rotatable Bonds: 7

Polar Surface Area: 141.43

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.56

CX Basic pKa: ┄

CX LogP: 1.62

CX LogD: 1.59

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -2.07

References

1. Zhou Y, McGillick BE, Teng YG, Haranahalli K, Ojima I, Swaminathan S, Rizzo RC..  (2016)  Identification of small molecule inhibitors of botulinum neurotoxin serotype E via footprint similarity.,  24  (20): [PMID:27543389] [10.1016/j.bmc.2016.07.031]

Source

Source(1):

• Scientific Literature