N-((5-methylfuran-2-yl)methyl)-4-p-tolylthiazol-2-amine

ID: ALA4561176

PubChem CID: 155558176

Max Phase: Preclinical

Molecular Formula: C16H16N2OS

Molecular Weight: 284.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2csc(NCc3ccc(C)o3)n2)cc1

Standard InChI:  InChI=1S/C16H16N2OS/c1-11-3-6-13(7-4-11)15-10-20-16(18-15)17-9-14-8-5-12(2)19-14/h3-8,10H,9H2,1-2H3,(H,17,18)

Standard InChI Key:  XPPKUQZBQZEPIK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.0046   -6.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218   -6.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762   -5.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -4.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -5.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -5.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537   -5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -5.5824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2378   -5.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986   -5.8088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5604   -5.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3089   -4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4918   -4.5508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7863   -3.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5999   -3.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0809   -3.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7495   -2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325   -2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550   -3.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2299   -1.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  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
 12 14  1  0
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4561176

   ---

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: 284.38

Molecular Weight (Monoisotopic): 284.0983

AlogP: 4.63

#Rotatable Bonds: 4

Polar Surface Area: 38.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.89

CX Basic pKa: 2.92

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -2.08

References

1. Zhao C, Huang D, Li R, Xu Y, Su S, Gu Q, Xu J..  (2019)  Identifying Novel Anti-Osteoporosis Leads with a Chemotype-Assembly Approach.,  62  (12): [PMID:31125222] [10.1021/acs.jmedchem.9b00517]

Source

Source(1):

• Scientific Literature