N-(4-fluorophenyl)-4-(4-oxo-1,4,5,6,7,8-hexahydroquinazolin-2-ylthio)butanamide

ID: ALA4762293

PubChem CID: 137310420

Max Phase: Preclinical

Molecular Formula: C18H20FN3O2S

Molecular Weight: 361.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCSc1nc(=O)c2c([nH]1)CCCC2)Nc1ccc(F)cc1

Standard InChI:  InChI=1S/C18H20FN3O2S/c19-12-7-9-13(10-8-12)20-16(23)6-3-11-25-18-21-15-5-2-1-4-14(15)17(24)22-18/h7-10H,1-6,11H2,(H,20,23)(H,21,22,24)

Standard InChI Key:  FNJYGVDTJGJMMD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   34.1791  -16.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1780  -17.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8928  -17.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6093  -17.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6065  -16.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8910  -15.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4632  -17.4858    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.3194  -15.8277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0355  -16.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7484  -15.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0386  -17.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.4645  -16.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1774  -15.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8935  -16.2267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   40.6065  -15.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3196  -16.2226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.3157  -14.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5987  -14.9869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.0316  -14.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0265  -15.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7329  -16.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4490  -15.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4542  -14.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7433  -14.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3154  -13.7485    0.0000 O   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
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 18  2  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 19 20  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 17 25  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4762293

   ---

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: 361.44

Molecular Weight (Monoisotopic): 361.1260

AlogP: 3.30

#Rotatable Bonds: 6

Polar Surface Area: 74.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.26

CX Basic pKa: ┄

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.47

Np Likeness Score: -2.03

References

1. Zipfel P,Rochais C,Baranger K,Rivera S,Dallemagne P.  (2020)  Matrix Metalloproteinases as New Targets in Alzheimer's Disease: Opportunities and Challenges.,  63  (19.0): [PMID:32459966] [10.1021/acs.jmedchem.0c00352]

Source

Source(1):

• Scientific Literature