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

ID: ALA5197504

Chembl Id: CHEMBL5197504

PubChem CID: 168284460

Max Phase: Preclinical

Molecular Formula: C18H11Cl2F3N4O3

Molecular Weight: 459.21

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccc(Cl)cc3C(F)(F)F)C2)=C1Cl

Standard InChI:  InChI=1S/C18H11Cl2F3N4O3/c19-8-1-2-12(10(5-8)18(21,22)23)30-17-9-3-4-27(6-11(9)24-7-25-17)14-13(20)15(28)26-16(14)29/h1-2,5,7H,3-4,6H2,(H,26,28,29)

Standard InChI Key:  IHWHBAHCYJCLAH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5197504

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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: 459.21

Molecular Weight (Monoisotopic): 458.0160

AlogP: 3.41

#Rotatable Bonds: 3

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: 2.04

CX LogP: 2.91

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.71

Np Likeness Score: -0.98

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