N-[2-({4-oxo-3-[4-(2,2,2-trifluoroethoxy)[2,6-3H2]phenyl]-3,4-dihydrothieno[3,4-d]pyrimidin-2-yl}sulfanyl)ethyl]acetamide

ID: ALA4439992

Cas Number: 1356354-09-0

PubChem CID: 86685411

Product Number: T286634, Order Now?

Max Phase: Preclinical

Molecular Formula: C18H16F3N3O3S2

Molecular Weight: 443.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NCCSc1nc2cscc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1

Standard InChI:  InChI=1S/C18H16F3N3O3S2/c1-11(25)22-6-7-29-17-23-15-9-28-8-14(15)16(26)24(17)12-2-4-13(5-3-12)27-10-18(19,20)21/h2-5,8-9H,6-7,10H2,1H3,(H,22,25)

Standard InChI Key:  BVRXQXNVDLUWMV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.7869  -10.5581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990  -10.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -9.3248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869   -8.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110   -8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -9.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397   -8.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425   -8.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242   -7.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120   -8.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750  -10.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -9.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961   -9.7421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875  -10.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901   -8.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128  -10.5634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279  -10.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417  -10.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567  -10.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0707  -10.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857  -10.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695  -11.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577   -7.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -8.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7866   -7.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004   -8.1018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7879   -6.8632    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957   -7.2707    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 12  4  1  0
 11  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
  4 16  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4439992

   T 3364366

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: 443.47

Molecular Weight (Monoisotopic): 443.0585

AlogP: 3.62

#Rotatable Bonds: 7

Polar Surface Area: 73.22

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.59

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.34

Np Likeness Score: -1.92

References

1. Miyahisa I, Suzuki H, Mizukami A, Tanaka Y, Ono M, Hixon MS, Matsui J..  (2016)  T-3364366 Targets the Desaturase Domain of Delta-5 Desaturase with Nanomolar Potency and a Multihour Residence Time.,  7  (9): [PMID:27660693] [10.1021/acsmedchemlett.6b00241]

2. Miyahisa I, Suzuki H, Mizukami A, Tanaka Y, Ono M, Hixon MS, Matsui J..  (2016)  T-3364366 Targets the Desaturase Domain of Delta-5 Desaturase with Nanomolar Potency and a Multihour Residence Time.,  7  (9): [PMID:27660693] [10.1021/acsmedchemlett.6b00241]

Source

Source(1):

• Scientific Literature