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

ID: ALA473496

Max Phase: Preclinical

Molecular Formula: C21H28ClN5O3

Molecular Weight: 433.94

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCCN2C(=O)CN(/N=C3\CCOc4ccc(Cl)cc43)C2=O)CC1

Standard InChI:  InChI=1S/C21H28ClN5O3/c1-24-9-11-25(12-10-24)7-2-3-8-26-20(28)15-27(21(26)29)23-18-6-13-30-19-5-4-16(22)14-17(18)19/h4-5,14H,2-3,6-13,15H2,1H3/b23-18+

Standard InChI Key:  HCCQMWRXEKOJGI-PTGBLXJZSA-N

Molfile:  

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.2256   -3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256   -4.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -4.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -3.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -4.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690   -4.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0835   -4.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0835   -3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690   -3.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690   -2.3859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0835   -1.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8371   -2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3892   -1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9767   -0.9814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5566   -0.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2097   -1.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3122   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1629    1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6779    1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0135    2.6145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5286    3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8641    4.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    4.1219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    3.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8340    2.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202    4.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111   -3.2109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
  4  1  1  0
 16 17  2  0
  5 10  1  0
 14 18  2  0
  6  7  1  0
 15 19  1  0
  7  8  1  0
 19 20  1  0
  8  9  1  0
 20 21  1  0
  9 10  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  2  3  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  3  6  2  0
 26 29  1  0
  1  2  2  0
  1 30  1  0
M  END

Alternative Forms

  1. Parent:

    ALA473496

    ---

Associated Targets(non-human)

KCNQ1 Voltage-gated potassium channel subunit Kv7.1 (54 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Potassium voltage-gated channel subfamily H member 2 (24 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Biocomponents

Calculated Properties

Molecular Weight: 433.94Molecular Weight (Monoisotopic): 433.1881AlogP: 2.12#Rotatable Bonds: 6
Polar Surface Area: 68.69Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: 11.95CX Basic pKa: 8.30CX LogP: 1.59CX LogD: 0.64
Aromatic Rings: 1Heavy Atoms: 30QED Weighted: 0.51Np Likeness Score: -1.09

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