N-(benzo[d][1,3]dioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine

ID: ALA4459594

Cas Number: 1030123-90-0

PubChem CID: 9196193

Product Number: A412954, Order Now?

Max Phase: Preclinical

Molecular Formula: C20H14FN3O2S

Molecular Weight: 379.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2csc3ncnc(NCc4ccc5c(c4)OCO5)c23)cc1

Standard InChI:  InChI=1S/C20H14FN3O2S/c21-14-4-2-13(3-5-14)15-9-27-20-18(15)19(23-10-24-20)22-8-12-1-6-16-17(7-12)26-11-25-16/h1-7,9-10H,8,11H2,(H,22,23,24)

Standard InChI Key:  QGYLTGSHWIGJJD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.1532   -6.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1504   -6.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418   -5.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393   -4.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355   -6.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322   -6.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546   -5.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773   -6.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600   -7.2410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -5.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -4.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910   -3.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903   -3.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -2.8180    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1458   -4.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434   -3.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8517   -3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369   -3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453   -2.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4523   -1.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224   -1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114   -1.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 18  1  0
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 26 27  1  0
 27 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4459594

   AEM1

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: 379.42

Molecular Weight (Monoisotopic): 379.0791

AlogP: 4.84

#Rotatable Bonds: 4

Polar Surface Area: 56.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.92

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -1.52

References

1. Jiang ZY, Lu MC, You QD..  (2019)  Nuclear Factor Erythroid 2-Related Factor 2 (Nrf2) Inhibition: An Emerging Strategy in Cancer Therapy.,  62  (8): [PMID:30444366] [10.1021/acs.jmedchem.8b01121]

Source

Source(1):

• Scientific Literature