1-((1-benzyl-1H-benzo[d]imidazol-2-yl)diazenyl)-N-phenylnaphthalen-2-amine

ID: ALA4468560

Chembl Id: CHEMBL4468560

Max Phase: Preclinical

Molecular Formula: C30H23N5

Molecular Weight: 453.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(Cn2c(/N=N/c3c(Nc4ccccc4)ccc4ccccc34)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C30H23N5/c1-3-11-22(12-4-1)21-35-28-18-10-9-17-26(28)32-30(35)34-33-29-25-16-8-7-13-23(25)19-20-27(29)31-24-14-5-2-6-15-24/h1-20,31H,21H2/b34-33+

Standard InChI Key:  DAEPSCKFIWDJAQ-JEIPZWNWSA-N

Alternative Forms

1. Parent:

   

   ALA4468560

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 453.55

Molecular Weight (Monoisotopic): 453.1953

AlogP: 8.40

#Rotatable Bonds: 6

Polar Surface Area: 54.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.34

CX LogP: 8.73

CX LogD: 8.73

Aromatic Rings: 6

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -0.93

References

1. Jiang Z, You Q, Zhang X..  (2019)  Medicinal chemistry of metal chelating fragments in metalloenzyme active sites: A perspective.,  165  [PMID:30684796] [10.1016/j.ejmech.2019.01.018]

2. Sharma I, Chen C, Daraji D, Horn JR, Hagen TJ..  (2023)  Novel inhibitors of Rickettsia prowazekii methionine aminopeptidase from the Malaria Box.,  87  [PMID:37031729] [10.1016/j.bmcl.2023.129281]

Source

Source(1):

• Scientific Literature