ID: ALA362529

Max Phase: Preclinical

Molecular Formula: C22H19ClN4O4S

Molecular Weight: 470.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)cc2Cl)cc1

Standard InChI:  InChI=1S/C22H19ClN4O4S/c23-18-12-17(10-11-19(18)25-21(28)15-6-8-16(24)9-7-15)32(30,31)27-13-20(26-22(27)29)14-4-2-1-3-5-14/h1-12,20H,13,24H2,(H,25,28)(H,26,29)/t20-/m1/s1

Standard InChI Key:  OJGGGWVKDALWMY-HXUWFJFHSA-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: 470.94

Molecular Weight (Monoisotopic): 470.0816

AlogP: 3.63

#Rotatable Bonds: 5

Polar Surface Area: 121.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.88

CX Basic pKa: 2.56

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -1.38

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