2,2'-(4,4'-thiobis(4,1-phenylene))bis(N-isopropyl-1H-benzo[d]imidazole-5-carboximidamide)

ID: ALA452731

PubChem CID: 136117835

Max Phase: Preclinical

Molecular Formula: C34H34N8S

Molecular Weight: 586.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(Sc4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)cc4)cc3)nc2c1

Standard InChI:  InChI=1S/C34H34N8S/c1-19(2)37-31(35)23-9-15-27-29(17-23)41-33(39-27)21-5-11-25(12-6-21)43-26-13-7-22(8-14-26)34-40-28-16-10-24(18-30(28)42-34)32(36)38-20(3)4/h5-20H,1-4H3,(H2,35,37)(H2,36,38)(H,39,41)(H,40,42)

Standard InChI Key:  IEWATRKWOXRHDO-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA452731

   ---

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: 586.77

Molecular Weight (Monoisotopic): 586.2627

AlogP: 7.57

#Rotatable Bonds: 8

Polar Surface Area: 129.12

Molecular Species: BASE

HBA: 5

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.19

CX Basic pKa: 10.66

CX LogP: 6.22

CX LogD: 2.06

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.08

Np Likeness Score: -0.64

References

1. Hu L, Kully ML, Boykin DW, Abood N..  (2009)  Optimization of the central linker of dicationic bis-benzimidazole anti-MRSA and anti-VRE agents.,  19  (13): [PMID:19481935] [10.1016/j.bmcl.2009.05.061]

Source

Source(1):

• Scientific Literature