4-((1H-imidazol-1-yl)methyl)-N-(7-methoxy-4-(1-methyl-1H-pyrazol-4-yl)-1H-benzo[d]imidazol-2-yl)benzamide

ID: ALA4740766

Chembl Id: CHEMBL4740766

PubChem CID: 137519080

Max Phase: Preclinical

Molecular Formula: C23H21N7O2

Molecular Weight: 427.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cnn(C)c2)c2nc(NC(=O)c3ccc(Cn4ccnc4)cc3)[nH]c12

Standard InChI:  InChI=1S/C23H21N7O2/c1-29-13-17(11-25-29)18-7-8-19(32-2)21-20(18)26-23(27-21)28-22(31)16-5-3-15(4-6-16)12-30-10-9-24-14-30/h3-11,13-14H,12H2,1-2H3,(H2,26,27,28,31)

Standard InChI Key:  HIGGJAGXLGYJEI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4740766

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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: 427.47

Molecular Weight (Monoisotopic): 427.1757

AlogP: 3.47

#Rotatable Bonds: 6

Polar Surface Area: 102.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.02

CX Basic pKa: 6.46

CX LogP: 2.78

CX LogD: 2.74

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -1.62

References

1. Yu F,Zhu C,Xie Q,Wang Y.  (2020)  Adenosine A Receptor Antagonists for Cancer Immunotherapy.,  63  (21): [PMID:32667814] [10.1021/acs.jmedchem.0c00237]

Source

Source(1):

• Scientific Literature