ID: ALA187414

Max Phase: Preclinical

Molecular Formula: C19H21N3O5S

Molecular Weight: 403.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)NC2=O)cc1C

Standard InChI:  InChI=1S/C19H21N3O5S/c1-3-27-19(24)21-16-10-9-15(11-13(16)2)28(25,26)22-12-17(20-18(22)23)14-7-5-4-6-8-14/h4-11,17H,3,12H2,1-2H3,(H,20,23)(H,21,24)/t17-/m1/s1

Standard InChI Key:  VOUZFEHOYOKLBO-QGZVFWFLSA-N

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

Properties

Molecular Weight: 403.46

Molecular Weight (Monoisotopic): 403.1202

AlogP: 3.02

#Rotatable Bonds: 5

Polar Surface Area: 104.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.12

CX Basic pKa:

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.80

Np Likeness Score: -1.43

References

1. Kim S, Park JH, Koo SY, Kim JI, Kim MH, Kim JE, Jo K, Choi HG, Lee SB, Jung SH..  (2004)  Novel diarylsulfonylurea derivatives as potent antimitotic agents.,  14  (24): [PMID:15546733] [10.1016/j.bmcl.2004.09.069]

2. Sharma VK, Lee KC, Venkateswararao E, Joo C, Kim MS, Sharma N, Jung SH..  (2011)  Structure-activity relationship study of arylsulfonylimidazolidinones as anticancer agents.,  21  (22): [PMID:21983438] [10.1016/j.bmcl.2011.09.025]

Source

Source(1):

• Scientific Literature