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

ID: ALA5201353

Chembl Id: CHEMBL5201353

PubChem CID: 168291081

Max Phase: Preclinical

Molecular Formula: C17H11Cl2FN4O3

Molecular Weight: 409.20

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccc(F)cc3Cl)C2)=C1Cl

Standard InChI:  InChI=1S/C17H11Cl2FN4O3/c18-10-5-8(20)1-2-12(10)27-17-9-3-4-24(6-11(9)21-7-22-17)14-13(19)15(25)23-16(14)26/h1-2,5,7H,3-4,6H2,(H,23,25,26)

Standard InChI Key:  MEQSISLDHFVWBL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201353

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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: 409.20

Molecular Weight (Monoisotopic): 408.0192

AlogP: 2.53

#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: 2.03

CX LogP: 2.18

CX LogD: 2.13

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.78

Np Likeness Score: -1.11

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