1-(2,3-dihydro-6-chlorochromen-4-ylideneamino)-3-(4-(piperidin-1-yl)butyl)imidazolidine-2,4-dione

ID: ALA443619

Chembl Id: CHEMBL443619

Max Phase: Preclinical

Molecular Formula: C21H27ClN4O3

Molecular Weight: 418.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CN(/N=C2\CCOc3ccc(Cl)cc32)C(=O)N1CCCCN1CCCCC1

Standard InChI:  InChI=1S/C21H27ClN4O3/c22-16-6-7-19-17(14-16)18(8-13-29-19)23-26-15-20(27)25(21(26)28)12-5-4-11-24-9-2-1-3-10-24/h6-7,14H,1-5,8-13,15H2/b23-18+

Standard InChI Key:  ACEQFFQZRWIKGD-PTGBLXJZSA-N

Alternative Forms

1. Parent:

   

   ALA443619

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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: 418.93

Molecular Weight (Monoisotopic): 418.1772

AlogP: 3.36

#Rotatable Bonds: 6

Polar Surface Area: 65.45

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.95

CX Basic pKa: 9.57

CX LogP: 2.59

CX LogD: 0.43

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.04

References

1. Du L, Li M, Yang Q, Tang Y, You Q, Xia L..  (2009)  Molecular hybridization, synthesis, and biological evaluation of novel chroman I(Kr) and I(Ks) dual blockers.,  19  (5): [PMID:19185489] [10.1016/j.bmcl.2009.01.022]

Source

Source(1):

• Scientific Literature