SID24384401

ID: ALA1363195

Chembl Id: CHEMBL1363195

PubChem CID: 16008218

Max Phase: Preclinical

Molecular Formula: C22H21F3N4O5S

Molecular Weight: 510.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2c(C)nc(O)nc2O)c1

Standard InChI:  InChI=1S/C22H21F3N4O5S/c1-12-8-13(2)10-17(9-12)29(35(33,34)19-14(3)26-21(32)28-20(19)31)11-18(30)27-16-6-4-15(5-7-16)22(23,24)25/h4-10H,11H2,1-3H3,(H,27,30)(H2,26,28,31,32)

Standard InChI Key:  JNLTTXGWMOENEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1363195

   2-[N-(3,5-Dimethylphenyl)6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamido]-N-[4-(trifluoromethyl)phenyl]acetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 510.49

Molecular Weight (Monoisotopic): 510.1185

AlogP: 3.67

#Rotatable Bonds: 6

Polar Surface Area: 132.72

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.67

CX Basic pKa: ┄

CX LogP: 4.38

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -1.68

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. 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(2):

• Scientific Literature
• PubChem BioAssays