SB-220025-A

ID: ALA1909407

Chembl Id: CHEMBL1909407

PubChem CID: 57399802

Max Phase: Preclinical

Molecular Formula: C18H20ClFN6

Molecular Weight: 338.39

Molecule Type: Small molecule

Names and Identifiers

Synonyms: SB-220025-A | SB-220025-R | SB-220025A | SB-220025R | SB-220025-A|SB-220025-R|CHEMBL1909407|VVZKVERLAIBFRB-UHFFFAOYSA-N|SB-220025A|SB-220025R|4-[4-(4-fluorophenyl)-1-piperidin-4-yl-1H-imidazol-5-yl]pyrimidin-2-amine, hydrochloride salt

Canonical SMILES:  Cl.Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1

Standard InChI:  InChI=1S/C18H19FN6.ClH/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14;/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24);1H

Standard InChI Key:  VVZKVERLAIBFRB-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: 338.39

Molecular Weight (Monoisotopic): 338.1655

AlogP: 2.65

#Rotatable Bonds: 3

Polar Surface Area: 81.65

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.13

CX LogP: 1.78

CX LogD: -0.84

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -0.89

References

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

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

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

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

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

6. 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