ID: ALA3634553

Max Phase: Preclinical

Molecular Formula: C24H13ClF5N5O2

Molecular Weight: 533.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1cc(COc2ccn3c(-c4cncnc4)cnc3n2)cc(F)c1Oc1ccc(Cl)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C24H13ClF5N5O2/c25-17-2-1-15(7-16(17)24(28,29)30)37-22-18(26)5-13(6-19(22)27)11-36-21-3-4-35-20(10-33-23(35)34-21)14-8-31-12-32-9-14/h1-10,12H,11H2

Standard InChI Key:  XQCLBMJYACBXEQ-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: 533.84

Molecular Weight (Monoisotopic): 533.0678

AlogP: 6.51

#Rotatable Bonds: 6

Polar Surface Area: 74.43

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.40

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -1.30

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