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

ID: ALA5179669

Chembl Id: CHEMBL5179669

PubChem CID: 168271311

Max Phase: Preclinical

Molecular Formula: C20H15ClF4N4O3

Molecular Weight: 470.81

Names and Identifiers

Canonical SMILES:  CCc1nc2c(c(Oc3ccc(F)cc3C(F)(F)F)n1)CCN(C1=C(Cl)C(=O)NC1=O)C2

Standard InChI:  InChI=1S/C20H15ClF4N4O3/c1-2-14-26-12-8-29(16-15(21)17(30)28-18(16)31)6-5-10(12)19(27-14)32-13-4-3-9(22)7-11(13)20(23,24)25/h3-4,7H,2,5-6,8H2,1H3,(H,28,30,31)

Standard InChI Key:  HHURSKBCYNPSTA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179669

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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: 470.81

Molecular Weight (Monoisotopic): 470.0769

AlogP: 3.45

#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: 2.86

CX LogP: 3.19

CX LogD: 3.15

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -1.19

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