4-isopropoxy-2-(2-(3-((11C)-4-methoxyphenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)isoindoline-1,3-dione

ID: ALA3627849

Chembl Id: CHEMBL3627849

PubChem CID: 122192957

Max Phase: Preclinical

Molecular Formula: C27H24N4O5

Molecular Weight: 484.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cccc2c1C(=O)N(CCc1nc3ncccc3c(=O)n1-c1ccc(O[11CH3])cc1)C2=O

Standard InChI:  InChI=1S/C27H24N4O5/c1-16(2)36-21-8-4-6-19-23(21)27(34)30(25(19)32)15-13-22-29-24-20(7-5-14-28-24)26(33)31(22)17-9-11-18(35-3)12-10-17/h4-12,14,16H,13,15H2,1-3H3/i3-1

Standard InChI Key:  OBSXIRUUXCKNBK-KTXUZGJCSA-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: 484.51

Molecular Weight (Monoisotopic): 484.1747

AlogP: 3.42

#Rotatable Bonds: 7

Polar Surface Area: 103.62

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.80

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.07

References

1. Cox CD, Hostetler ED, Flores BA, Evelhoch JL, Fan H, Gantert L, Holahan M, Eng W, Joshi A, McGaughey G, Meng X, Purcell M, Raheem IT, Riffel K, Yan Y, Renger JJ, Smith SM, Coleman PJ..  (2015)  Discovery of [¹¹C]MK-8193 as a PET tracer to measure target engagement of phosphodiesterase 10A (PDE10A) inhibitors.,  25  (21): [PMID:26077491] [10.1016/j.bmcl.2015.05.080]

Source

Source(1):

• Scientific Literature