2-(5-(4-(5-carbamimidoyl-1-methyl-1H-benzo[d]imidazol-2-yl)phenyl)thiophen-2-yl)-1-methyl-1H-benzo[d]imidazole-5-carboximidamide

ID: ALA4854200

PubChem CID: 164609641

Max Phase: Preclinical

Molecular Formula: C28H24N8S

Molecular Weight: 504.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(-c2ccc(-c3ccc(-c4nc5cc(C(=N)N)ccc5n4C)s3)cc2)nc2cc(C(=N)N)ccc21

Standard InChI:  InChI=1S/C28H24N8S/c1-35-21-9-7-17(25(29)30)13-19(21)33-27(35)16-5-3-15(4-6-16)23-11-12-24(37-23)28-34-20-14-18(26(31)32)8-10-22(20)36(28)2/h3-14H,1-2H3,(H3,29,30)(H3,31,32)

Standard InChI Key:  INYBPTWSHVITOT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4854200

   ---

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: 504.62

Molecular Weight (Monoisotopic): 504.1845

AlogP: 5.09

#Rotatable Bonds: 5

Polar Surface Area: 135.38

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 11.10

CX LogP: 4.30

CX LogD: -0.44

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.19

Np Likeness Score: -0.66

References

1. Depauw S, Lambert M, Jambon S, Paul A, Peixoto P, Nhili R, Marongiu L, Figeac M, Dassi C, Paul-Constant C, Billoré B, Kumar A, Farahat AA, Ismail MA, Mineva E, Sweat DP, Stephens CE, Boykin DW, Wilson WD, David-Cordonnier MH..  (2019)  Heterocyclic Diamidine DNA Ligands as HOXA9 Transcription Factor Inhibitors: Design, Molecular Evaluation, and Cellular Consequences in a HOXA9-Dependant Leukemia Cell Model.,  62  (3.0): [PMID:30645099] [10.1021/acs.jmedchem.8b01448]

Source

Source(1):

• Scientific Literature