3-(4-(3-fluorophenyl)-1H-benzo[d]imidazol-2-yl)-N-(pyridin-3-yl)-1H-pyrazole-4-carboxamide

ID: ALA5288087

Max Phase: Preclinical

Molecular Formula: C22H15FN6O

Molecular Weight: 398.40

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccnc1)c1c[nH]nc1-c1nc2c(-c3cccc(F)c3)cccc2[nH]1

Standard InChI:  InChI=1S/C22H15FN6O/c23-14-5-1-4-13(10-14)16-7-2-8-18-19(16)28-21(27-18)20-17(12-25-29-20)22(30)26-15-6-3-9-24-11-15/h1-12H,(H,25,29)(H,26,30)(H,27,28)

Standard InChI Key:  RZLNCRZBVRRFAT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    1.3311   -2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729   -1.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -2.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4883   -1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -2.4851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -2.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3462    0.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604   -0.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173    1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    2.4232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025    2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    1.4971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 24 29  1  0
 14 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5288087

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 398.40

Molecular Weight (Monoisotopic): 398.1291

AlogP: 4.41

#Rotatable Bonds: 4

Polar Surface Area: 99.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.23

CX Basic pKa: 4.43

CX LogP: 3.64

CX LogD: 3.63

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -1.76

References

1. Qin Z, Qin L, Feng X, Li Z, Bian J..  (2021)  Development of Cdc2-like Kinase 2 Inhibitors: Achievements and Future Directions.,  64  (18.0): [PMID:34519506] [10.1021/acs.jmedchem.1c00985]

Source

Source(1):

• Scientific Literature