GSK238583A

ID: ALA1909409

Chembl Id: CHEMBL1909409

PubChem CID: 56603973

Max Phase: Preclinical

Molecular Formula: C32H30F3N5O5S

Molecular Weight: 539.66

Molecule Type: Small molecule

Names and Identifiers

Synonyms: GSK238583A | GSK238583A|SCHEMBL6237076|CHEMBL1909409|RRZNKYJMPHVLDI-JIMLSGQQSA-N|HMS3303D15|HMS3306E01|[(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;2,2,2-trifluoroacetic acid

Canonical SMILES:  O=C(O)C(F)(F)F.O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Cc5ccccc5)cc4)c3s2)C1)N1CCOCC1

Standard InChI:  InChI=1S/C30H29N5O3S.C2HF3O2/c36-30(35-12-14-37-15-13-35)38-25-17-24(31-19-25)10-11-26-18-27-28(39-26)29(33-20-32-27)34-23-8-6-22(7-9-23)16-21-4-2-1-3-5-21;3-2(4,5)1(6)7/h1-9,18,20,24-25,31H,12-17,19H2,(H,32,33,34);(H,6,7)/t24-,25-;/m1./s1

Standard InChI Key:  RRZNKYJMPHVLDI-JIMLSGQQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 539.66

Molecular Weight (Monoisotopic): 539.1991

AlogP: 4.58

#Rotatable Bonds: 5

Polar Surface Area: 88.61

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.25

CX LogP: 5.26

CX LogD: 4.35

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.36

Np Likeness Score: -0.74

References

1. Compounds: GSK PKIS; Assays: Nanosyn kinase panel,  [10.6019/CHEMBL1961873]

2. Compounds: GSK PKIS; Assays: UNC Frye lab,  [10.6019/CHEMBL2007661]

3. Data associated with the publication PLoS ONE, 8(3), e57888, (2013) PMID: 23505445. Compounds: GSK PKIS; Assays: NIH NCATS, 

Source

Source(1):

• GSK Published Kinase Inhibitor Set