SB-284847-BT

ID: ALA1909400

Chembl Id: CHEMBL1909400

PubChem CID: 56604024

Max Phase: Preclinical

Molecular Formula: C28H27F4N5O3

Molecular Weight: 443.53

Molecule Type: Small molecule

Names and Identifiers

Synonyms: SB-284847-BT | SB-284847 | SB-284847-BT|CHEMBL1909400|HMS3303K22|HMS3305A07|SB-284847

Canonical SMILES:  Cc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1C.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C26H26FN5O.C2HF3O2/c1-17-4-3-5-23(18(17)2)33-26-29-15-12-22(31-26)25-24(19-6-8-20(27)9-7-19)30-16-32(25)21-10-13-28-14-11-21;3-2(4,5)1(6)7/h3-9,12,15-16,21,28H,10-11,13-14H2,1-2H3;(H,6,7)

Standard InChI Key:  BAQDKMDAORZIMZ-UHFFFAOYSA-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: 443.53

Molecular Weight (Monoisotopic): 443.2121

AlogP: 5.48

#Rotatable Bonds: 5

Polar Surface Area: 64.86

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.13

CX LogP: 5.13

CX LogD: 2.52

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.10

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