(E)-N'-(4-bromobenzylidene)-6-fluoro-1,4-dihydroindeno[1,2-c]pyrazole-3-carbohydrazide

ID: ALA4527330

PubChem CID: 155544278

Max Phase: Preclinical

Molecular Formula: C18H12BrFN4O

Molecular Weight: 399.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccc(Br)cc1)c1n[nH]c2c1Cc1cc(F)ccc1-2

Standard InChI:  InChI=1S/C18H12BrFN4O/c19-12-3-1-10(2-4-12)9-21-24-18(25)17-15-8-11-7-13(20)5-6-14(11)16(15)22-23-17/h1-7,9H,8H2,(H,22,23)(H,24,25)/b21-9+

Standard InChI Key:  FTRMNQXKIZUDIU-ZVBGSRNCSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.9044  -18.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033  -19.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113  -19.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184  -19.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181  -18.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095  -17.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010  -17.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5863  -18.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014  -19.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731  -18.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3740  -17.5480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878  -17.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337  -18.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9474  -19.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7806  -18.5245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4412  -19.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881  -18.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8487  -19.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7591  -19.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4189  -20.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1668  -20.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2509  -19.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5901  -18.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952  -19.4459    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8280  -20.5940    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
  2 24  1  0
 21 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4527330

   ---

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: 399.22

Molecular Weight (Monoisotopic): 398.0179

AlogP: 3.65

#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: 7.07

CX Basic pKa: 1.36

CX LogP: 4.25

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.41

Np Likeness Score: -1.83

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