(S)-3-(6-chloro-2H-chromene-3-carbonyl)-5-methyl-5-phenylimidazolidine-2,4-dione

ID: ALA261408

Chembl Id: CHEMBL261408

PubChem CID: 44450609

Max Phase: Preclinical

Molecular Formula: C20H15ClN2O4

Molecular Weight: 382.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@]1(c2ccccc2)NC(=O)N(C(=O)C2=Cc3cc(Cl)ccc3OC2)C1=O

Standard InChI:  InChI=1S/C20H15ClN2O4/c1-20(14-5-3-2-4-6-14)18(25)23(19(26)22-20)17(24)13-9-12-10-15(21)7-8-16(12)27-11-13/h2-10H,11H2,1H3,(H,22,26)/t20-/m0/s1

Standard InChI Key:  KAUPEIPHJNYYGS-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA261408

   (5S)-3-(6-chloro-2H-chromene-3-carbonyl)-5-methyl-5-phenylimidazolidine-2,4-dione

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: 382.80

Molecular Weight (Monoisotopic): 382.0720

AlogP: 3.11

#Rotatable Bonds: 2

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.05

CX Basic pKa:

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -0.69

References

1. Lu Q, Peevey J, Jow F, Monaghan MM, Mendoza G, Zhang H, Wu J, Kim CY, Bicksler J, Greenblatt L, Lin SS, Childers W, Bowlby MR..  (2008)  Disruption of Kv1.1 N-type inactivation by novel small molecule inhibitors (disinactivators).,  16  (6): [PMID:18226531] [10.1016/j.bmc.2007.12.031]

Source

Source(1):

• Scientific Literature