(E)-N'-(4-bromobenzylidene)-1,4-dihydroindeno[1,2-c]pyrazole-3-carbohydrazide

ID: ALA4532400

PubChem CID: 155546735

Max Phase: Preclinical

Molecular Formula: C18H13BrN4O

Molecular Weight: 381.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccc(Br)cc1)c1n[nH]c2c1Cc1ccccc1-2

Standard InChI:  InChI=1S/C18H13BrN4O/c19-13-7-5-11(6-8-13)10-20-23-18(24)17-15-9-12-3-1-2-4-14(12)16(15)21-22-17/h1-8,10H,9H2,(H,21,22)(H,23,24)/b20-10+

Standard InChI Key:  CGFFYWSJXZWBJR-KEBDBYFISA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   29.3116  -24.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3105  -25.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0185  -25.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7256  -25.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7254  -24.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0167  -24.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5082  -24.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9936  -24.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5086  -25.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7803  -24.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7812  -23.8173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9950  -23.5610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4410  -25.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3547  -25.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1878  -24.7937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8485  -25.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5953  -24.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2560  -25.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1663  -26.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8261  -26.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5740  -26.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6581  -25.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9973  -25.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2352  -26.8632    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  4  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  7  8  2  0
  9  8  1  0
  4  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4532400

   ---

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: 381.23

Molecular Weight (Monoisotopic): 380.0273

AlogP: 3.51

#Rotatable Bonds: 3

Polar Surface Area: 70.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.54

CX Basic pKa: 1.73

CX LogP: 4.11

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.42

Np Likeness Score: -1.53

References

1. Shareef MA, Sirisha K, Khan I, Sayeed IB, Jadav SS, Ramu G, Kumar CG, Kamal A, Babu BN..  (2019)  Design, synthesis, and antimicrobial evaluation of 1,4-dihydroindeno[1,2-c]pyrazole tethered carbohydrazide hybrids: exploring their in silico ADMET, ergosterol inhibition and ROS inducing potential.,  10  (5): [PMID:31191871] [10.1039/C9MD00155G]

Source

Source(1):

• Scientific Literature