3-chloro-4-(4-(2-cyclobutyl-4-fluorophenoxy)-5,6-dihydropyrido[3,4-d]pyrimidin-7(8H)-yl)-1H-pyrrole-2,5-dione

ID: ALA5209305

Chembl Id: CHEMBL5209305

PubChem CID: 168295788

Max Phase: Preclinical

Molecular Formula: C21H18ClFN4O3

Molecular Weight: 428.85

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccc(F)cc3C3CCC3)C2)=C1Cl

Standard InChI:  InChI=1S/C21H18ClFN4O3/c22-17-18(20(29)26-19(17)28)27-7-6-13-15(9-27)24-10-25-21(13)30-16-5-4-12(23)8-14(16)11-2-1-3-11/h4-5,8,10-11H,1-3,6-7,9H2,(H,26,28,29)

Standard InChI Key:  IZLJZVDUGKTADC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5209305

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 428.85

Molecular Weight (Monoisotopic): 428.1051

AlogP: 3.14

#Rotatable Bonds: 4

Polar Surface Area: 84.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.35

CX Basic pKa: 2.06

CX LogP: 2.80

CX LogD: 2.75

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.75

Np Likeness Score: -0.81

References

1. Zhang Z, Chen L, Tian H, Liu M, Jiang S, Shen J, Wang K, Cao Z..  (2022)  Discovery of pyrroledione analogs as potent transient receptor potential canonical channel 5 inhibitors.,  61  [PMID:35143983] [10.1016/j.bmcl.2022.128612]

Source

Source(1):

• Scientific Literature