(+/-)-N-(1-(1-(4-cyanophenyl)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl)benzamide

ID: ALA4515537

PubChem CID: 155539889

Max Phase: Preclinical

Molecular Formula: C25H24N4O2

Molecular Weight: 412.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(NC(=O)c1ccccc1)c1nn(-c2ccc(C#N)cc2)c2c1C(=O)CC(C)(C)C2

Standard InChI:  InChI=1S/C25H24N4O2/c1-16(27-24(31)18-7-5-4-6-8-18)23-22-20(13-25(2,3)14-21(22)30)29(28-23)19-11-9-17(15-26)10-12-19/h4-12,16H,13-14H2,1-3H3,(H,27,31)

Standard InChI Key:  OBGJZPCZPVBJQB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.5688   -7.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472   -7.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2782   -6.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869   -6.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5959   -6.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611   -5.4299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9046   -4.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6090   -3.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046   -3.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -4.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7007   -2.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6991   -7.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993   -6.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6515   -7.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505   -5.7366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7538   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3009   -5.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0061   -6.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1039   -5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6548   -4.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4028   -4.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5947   -3.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0473   -4.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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  6 20  2  0
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 27 28  1  0
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 29 30  1  0
 30 31  2  0
 31 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4515537

   ---

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: 412.49

Molecular Weight (Monoisotopic): 412.1899

AlogP: 4.39

#Rotatable Bonds: 4

Polar Surface Area: 87.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.72

CX Basic pKa: 0.12

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.69

Np Likeness Score: -1.13

References

1. Scala A, Piperno A, Micale N, Christ F, Debyser Z..  (2019)  Synthesis and Anti-HIV Profile of a Novel Tetrahydroindazolylbenzamide Derivative Obtained by Oxazolone Chemistry.,  10  (4): [PMID:30996769] [10.1021/acsmedchemlett.8b00511]

Source

Source(1):

• Scientific Literature