N-isopropyl-2-(6-(4-(5-(N-isopropylcarbamimidoyl)-1H-benzo[d]imidazol-2-yl)phenethyl)pyridin-3-yl)-1H-benzo[d]imidazole-5-carboximidamide

ID: ALA452741

PubChem CID: 44565217

Max Phase: Preclinical

Molecular Formula: C35H37N9

Molecular Weight: 583.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(CCc4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)cn4)cc3)nc2c1

Standard InChI:  InChI=1S/C35H37N9/c1-20(2)39-32(36)24-11-15-28-30(17-24)43-34(41-28)23-8-5-22(6-9-23)7-13-27-14-10-26(19-38-27)35-42-29-16-12-25(18-31(29)44-35)33(37)40-21(3)4/h5-6,8-12,14-21H,7,13H2,1-4H3,(H2,36,39)(H2,37,40)(H,41,43)(H,42,44)

Standard InChI Key:  AXYRSXLUHYNDFB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA452741

   N'-propan-2-yl-2-[4-[2-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]pyridin-2-yl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide

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: 583.74

Molecular Weight (Monoisotopic): 583.3172

AlogP: 6.60

#Rotatable Bonds: 9

Polar Surface Area: 142.01

Molecular Species: BASE

HBA: 5

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.95

CX Basic pKa: 10.63

CX LogP: 5.17

CX LogD: 1.06

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.08

Np Likeness Score: -0.59

References

1. Hu L, Kully ML, Boykin DW, Abood N..  (2009)  Synthesis and in vitro activity of dicationic bis-benzimidazoles as a new class of anti-MRSA and anti-VRE agents.,  19  (5): [PMID:19208475] [10.1016/j.bmcl.2009.01.075]

Source

Source(1):

• Scientific Literature