2-phenyl-4-(1,2,2,2-tetrafluoroethyl)-3H-benzo[b][1,4]diazepine

ID: ALA5176722

PubChem CID: 168272138

Max Phase: Preclinical

Molecular Formula: C17H12F4N2

Molecular Weight: 320.29

Names and Identifiers

Canonical SMILES:  FC(C1=Nc2ccccc2N=C(c2ccccc2)C1)C(F)(F)F

Standard InChI:  InChI=1S/C17H12F4N2/c18-16(17(19,20)21)15-10-14(11-6-2-1-3-7-11)22-12-8-4-5-9-13(12)23-15/h1-9,16H,10H2

Standard InChI Key:  RIEZALSCXNZTRS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -1.7096    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977   -0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242   -0.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    0.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   -1.0431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    1.0088    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.2332    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    2.6031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    2.8166    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313   -2.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
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  1  6  1  0
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  4 11  1  0
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 10 18  1  0
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 23 22  2  0
 18 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5176722

   ---

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: 320.29

Molecular Weight (Monoisotopic): 320.0937

AlogP: 5.18

#Rotatable Bonds: 2

Polar Surface Area: 24.72

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.85

CX LogP: 5.34

CX LogD: 5.34

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -0.56

References

1. Morales-Tenorio M, Ginex T, Cuesta-Geijo MÁ, Campillo NE, Muñoz-Fontela C, Alonso C, Delgado R, Gil C..  (2021)  Potential pharmacological strategies targeting the Niemann-Pick C1 receptor and Ebola virus glycoprotein interaction.,  223  [PMID:34175537] [10.1016/j.ejmech.2021.113654]

Source

Source(1):

• Scientific Literature