K00592a

ID: ALA558969

Chembl Id: CHEMBL558969

Cas Number: 2490508-82-0

PubChem CID: 45263786

Max Phase: Preclinical

Molecular Formula: C14H16ClF3N6O

Molecular Weight: 340.31

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Pyrimidineamide1 | Syk Inhibitor II hydrochloride|CHEMBL558969|2490508-82-0|227449-73-2|Pyrimidineamide1|AKOS040759856

Canonical SMILES:  Cl.NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1

Standard InChI:  InChI=1S/C14H15F3N6O.ClH/c15-14(16,17)8-2-1-3-9(6-8)22-12-10(11(19)24)7-21-13(23-12)20-5-4-18;/h1-3,6-7H,4-5,18H2,(H2,19,24)(H2,20,21,22,23);1H

Standard InChI Key:  PVURZQHSTKFHCH-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: 340.31

Molecular Weight (Monoisotopic): 340.1259

AlogP: 1.71

#Rotatable Bonds: 6

Polar Surface Area: 118.95

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.33

CX Basic pKa: 9.61

CX LogP: 2.47

CX LogD: 0.31

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -1.73

References

1. Fedorov O, Marsden B, Pogacic V, Rellos P, Müller S, Bullock AN, Schwaller J, Sundström M, Knapp S..  (2007)  A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases.,  104  (51): [PMID:18077363] [10.1073/pnas.0708800104]

Source

Source(1):

• Scientific Literature