(3-Benzyl-2-imino-2,3-dihydro-benzoimidazol-1-yl)-acetic acid [1-(4-{[2-(3-benzyl-2-imino-2,3-dihydro-benzoimidazol-1-yl)-acetyl]-hydrazonomethyl}-phenyl)-meth-(E)-ylidene]-hydrazide dihydrobromide

ID: ALA552627

Chembl Id: CHEMBL552627

PubChem CID: 45262530

Max Phase: Preclinical

Molecular Formula: C40H38Br2N10O2

Molecular Weight: 688.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.Br.N=c1n(CC(=O)N/N=C/c2ccc(/C=N/NC(=O)Cn3c(=N)n(Cc4ccccc4)c4ccccc43)cc2)c2ccccc2n1Cc1ccccc1

Standard InChI:  InChI=1S/C40H36N10O2.2BrH/c41-39-47(25-31-11-3-1-4-12-31)33-15-7-9-17-35(33)49(39)27-37(51)45-43-23-29-19-21-30(22-20-29)24-44-46-38(52)28-50-36-18-10-8-16-34(36)48(40(50)42)26-32-13-5-2-6-14-32;;/h1-24,41-42H,25-28H2,(H,45,51)(H,46,52);2*1H/b41-39?,42-40?,43-23+,44-24+;;

Standard InChI Key:  WNIJLLVFGCTWSF-BFXKTXQHSA-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

Calculated Properties

Molecular Weight: 688.80

Molecular Weight (Monoisotopic): 688.3023

AlogP: 4.56

#Rotatable Bonds: 12

Polar Surface Area: 150.34

Molecular Species: BASE

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.34

CX Basic pKa: 8.55

CX LogP: 5.50

CX LogD: 3.70

Aromatic Rings: 7

Heavy Atoms: 52

QED Weighted: 0.11

Np Likeness Score: -0.79

References

1. Bunyapaiboonsri T, Ramström H, Ramström O, Haiech J, Lehn JM..  (2003)  Generation of bis-cationic heterocyclic inhibitors of Bacillus subtilis HPr kinase/phosphatase from a ditopic dynamic combinatorial library.,  46  (26): [PMID:14667233] [10.1021/jm030917j]

Source

Source(1):

• Scientific Literature