ID: ALA3309923

Max Phase: Preclinical

Molecular Formula: C24H23ClF3N5O5

Molecular Weight: 517.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2ncnc(Oc3cccc(N[11C](=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC.Cl

Standard InChI:  InChI=1S/C24H22F3N5O5.ClH/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21;/h5-12H,1-4H3,(H2,30,31,32,33);1H/i22-1;

Standard InChI Key:  XCZIYUDQUDWQHI-NCFRKMOGSA-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: 517.46

Molecular Weight (Monoisotopic): 517.1573

AlogP: 5.91

#Rotatable Bonds: 7

Polar Surface Area: 120.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.26

CX Basic pKa: 2.90

CX LogP: 5.14

CX LogD: 5.09

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -1.37

References

1. Shimoda Y, Yui J, Fujinaga M, Xie L, Kumata K, Ogawa M, Yamasaki T, Hatori A, Kawamura K, Zhang MR..  (2014)  [(11)C-carbonyl]CEP-32496: radiosynthesis, biodistribution and PET study of brain uptake in P-gp/BCRP knockout mice.,  24  (15): [PMID:24930831] [10.1016/j.bmcl.2014.05.045]

Source

Source(1):

• Scientific Literature