ID: ALA2287966

Max Phase: Preclinical

Molecular Formula: C36H36Cl3N15O6

Molecular Weight: 881.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])/N=C1\N(Cc2ccc(Cl)nc2)CCN1Cc1cccc(CN2CCN(Cc3ccc(Cl)nc3)/C2=N/[N+](=O)[O-])c1CN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-]

Standard InChI:  InChI=1S/C36H36Cl3N15O6/c37-31-7-4-25(16-40-31)19-46-10-13-49(34(46)43-52(55)56)22-28-2-1-3-29(23-50-14-11-47(35(50)44-53(57)58)20-26-5-8-32(38)41-17-26)30(28)24-51-15-12-48(36(51)45-54(59)60)21-27-6-9-33(39)42-18-27/h1-9,16-18H,10-15,19-24H2/b43-34-,44-35+,45-36+

Standard InChI Key:  YAYRYLWTNRSKHI-BPXPNASOSA-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: 881.14

Molecular Weight (Monoisotopic): 879.2039

AlogP: 4.43

#Rotatable Bonds: 15

Polar Surface Area: 224.61

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 21

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.29

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.09

Np Likeness Score: -0.37

References

1. Kagabu S, Itazu Y, Nishimura K.  (2006)  1,6-Bis[1-(2-chloro-5-thiazolylmethyl)-2-nitroiminoimidazolidin-3-yl]hexane and 1,3,5-tris[1-(6-chloronicotinyl)-2-nitroiminoimidazolidin-3-ylmethyl]benzeneSynthesis and insecticidal and neuroblocking activities in American cockroaches, Periplaneta americana,  31  (2): [10.1584/jpestics.31.146]

Source

Source(1):

• Scientific Literature