3-[8-(2-amino-1-benzyl-1H-benzo[d]imidazol-3-ium-3-yl)octyl]-1-benzyl-1H-benzo[d]imidazol-3-ium-2-amine

ID: ALA3559472

PubChem CID: 118753794

Max Phase: Preclinical

Molecular Formula: C38H42N6O4

Molecular Weight: 558.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21.O=C([O-])C(=O)[O-]

Standard InChI:  InChI=1S/C36H40N6.C2H2O4/c37-35-39(31-21-11-13-23-33(31)41(35)27-29-17-7-5-8-18-29)25-15-3-1-2-4-16-26-40-32-22-12-14-24-34(32)42(36(40)38)28-30-19-9-6-10-20-30;3-1(4)2(5)6/h5-14,17-24,37-38H,1-4,15-16,25-28H2;(H,3,4)(H,5,6)

Standard InChI Key:  QEOIRLASLSZTPT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  CHG  4   1   1   2   1  45  -1  46  -1
M  END

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: 558.77

Molecular Weight (Monoisotopic): 558.3460

AlogP: 6.47

#Rotatable Bonds: 13

Polar Surface Area: 69.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.47

CX LogD: -0.47

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.13

Np Likeness Score: -0.34

References

1. Ramström H, Bourotte M, Philippe C, Schmitt M, Haiech J, Bourguignon JJ..  (2004)  Heterocyclic bis-cations as starting hits for design of inhibitors of the bifunctional enzyme histidine-containing protein kinase/phosphatase from Bacillus subtilis.,  47  (9): [PMID:15084125] [10.1021/jm021043o]

Source

Source(1):

• Scientific Literature