6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4R)-4-hydroxyisoxazolidine-2-carbonyl]-1-isobutyl-3-methyl-thieno[2,3-d]pyrimidine-2,4-dione

ID: ALA5221129

Chembl Id: CHEMBL5221129

PubChem CID: 156899746

Max Phase: Preclinical

Molecular Formula: C21H27N5O5S

Molecular Weight: 461.54

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1C[C@@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C

Standard InChI:  InChI=1S/C21H27N5O5S/c1-10(2)7-25-20-17(18(28)24(5)21(25)30)16(19(29)26-8-13(27)9-31-26)15(32-20)6-14-11(3)22-23-12(14)4/h10,13,27H,6-9H2,1-5H3,(H,22,23)/t13-/m1/s1

Standard InChI Key:  ISIVOJWVBJIOFM-CYBMUJFWSA-N

Alternative Forms

1. Parent:

   

   ALA5221129

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 461.54

Molecular Weight (Monoisotopic): 461.1733

AlogP: 1.10

#Rotatable Bonds: 5

Polar Surface Area: 122.45

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.92

CX Basic pKa: 3.89

CX LogP: 1.53

CX LogD: 1.53

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -1.04

References

1. Wang Y, Qin L, Chen W, Chen Q, Sun J, Wang G..  (2021)  Novel strategies to improve tumour therapy by targeting the proteins MCT1, MCT4 and LAT1.,  226  [PMID:34517305] [10.1016/j.ejmech.2021.113806]

2. Puri S, Juvale K..  (2020)  Monocarboxylate transporter 1 and 4 inhibitors as potential therapeutics for treating solid tumours: A review with structure-activity relationship insights.,  199  [PMID:32388280] [10.1016/j.ejmech.2020.112393]

Source

Source(1):

• Scientific Literature