5'-(4-methoxyphenyl)-2,2'-bithiophene-5-carboximidamide

ID: ALA4521141

PubChem CID: 155542367

Max Phase: Preclinical

Molecular Formula: C16H14N2OS2

Molecular Weight: 314.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc(-c3ccc(C(=N)N)s3)s2)cc1

Standard InChI:  InChI=1S/C16H14N2OS2/c1-19-11-4-2-10(3-5-11)12-6-7-13(20-12)14-8-9-15(21-14)16(17)18/h2-9H,1H3,(H3,17,18)

Standard InChI Key:  JTDLPMKUDNXSPW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.9238  -20.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409  -20.6609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9953  -19.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323  -19.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736  -19.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751  -19.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4356  -20.1107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974  -19.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8459  -18.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288  -18.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8742  -19.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430  -20.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4823  -19.3389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431  -21.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295  -21.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485  -21.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799  -22.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970  -22.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744  -22.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996  -23.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868  -23.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
  3  6  1  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  1 14  1  0
 17 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521141

   ---

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: 314.44

Molecular Weight (Monoisotopic): 314.0548

AlogP: 4.44

#Rotatable Bonds: 4

Polar Surface Area: 59.10

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.74

CX LogP: 3.71

CX LogD: 2.39

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.55

Np Likeness Score: -0.17

References

1. Ismail MA, Negm A, Arafa RK, Abdel-Latif E, El-Sayed WM..  (2019)  Anticancer activity, dual prooxidant/antioxidant effect and apoptosis induction profile of new bichalcophene-5-carboxamidines.,  169  [PMID:30856408] [10.1016/j.ejmech.2019.02.062]

Source

Source(1):

• Scientific Literature