ID: ALA3634454

Max Phase: Preclinical

Molecular Formula: C24H15ClF3N5O2

Molecular Weight: 497.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC(F)(F)c1cc(Oc2ccc(COc3ccn4c(-c5cncnc5)cnc4n3)cc2)ccc1Cl

Standard InChI:  InChI=1S/C24H15ClF3N5O2/c25-20-6-5-18(9-19(20)24(26,27)28)35-17-3-1-15(2-4-17)13-34-22-7-8-33-21(12-31-23(33)32-22)16-10-29-14-30-11-16/h1-12,14H,13H2

Standard InChI Key:  NUEDBDKXWAHMBH-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

Properties

Molecular Weight: 497.86

Molecular Weight (Monoisotopic): 497.0866

AlogP: 6.23

#Rotatable Bonds: 6

Polar Surface Area: 74.43

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.40

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -1.29

References

1. Chen X, Xu W, Wang K, Mo M, Zhang W, Du L, Yuan X, Xu Y, Wang Y, Shen J..  (2015)  Discovery of a Novel Series of Imidazo[1,2-a]pyrimidine Derivatives as Potent and Orally Bioavailable Lipoprotein-Associated Phospholipase A2 Inhibitors.,  58  (21): [PMID:26479945] [10.1021/acs.jmedchem.5b01024]

Source

Source(1):

• Scientific Literature