N-(3-chlorophenyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-amine

ID: ALA4474849

Cas Number: 313952-60-2

PubChem CID: 831273

Max Phase: Preclinical

Molecular Formula: C16H14ClN3S

Molecular Weight: 315.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1

Standard InChI:  InChI=1S/C16H14ClN3S/c17-10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)21-16(14)19-9-18-15/h3-5,8-9H,1-2,6-7H2,(H,18,19,20)

Standard InChI Key:  YDUKMCXMOCKPQZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   11.7488   -2.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7477   -3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4557   -3.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1654   -3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1625   -2.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4539   -2.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396   -3.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0390   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0378   -6.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7481   -6.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7456   -5.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298   -6.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3267   -5.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548   -6.2879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0726   -5.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5511   -4.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2228   -4.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4151   -4.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9365   -4.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2658   -5.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4515   -1.5392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8 13  2  0
 12  9  2  0
  9 10  1  0
 10 11  2  0
 11  8  1  0
 12 13  1  0
 13 16  1  0
 15 14  1  0
 14 12  1  0
 15 16  2  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474849

   N-(3-chlorophenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

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: 315.83

Molecular Weight (Monoisotopic): 315.0597

AlogP: 4.97

#Rotatable Bonds: 2

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.94

CX LogP: 5.52

CX LogD: 5.52

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -2.44

References

1. Zhang M, Jiang L, Tao J, Pan Z, He M, Su D, He G, Jiang Q..  (2019)  Design, synthesis and biological evaluation of 4-aniline-thieno[2,3-d]pyrimidine derivatives as MNK1 inhibitors against renal cell carcinoma and nasopharyngeal carcinoma.,  27  (11): [PMID:31014565] [10.1016/j.bmc.2019.04.022]

Source

Source(1):

• Scientific Literature