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

ID: ALA5172510

Chembl Id: CHEMBL5172510

PubChem CID: 168271104

Max Phase: Preclinical

Molecular Formula: C19H13ClF4N4O3

Molecular Weight: 456.78

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccc(F)cc3CC(F)(F)F)C2)=C1Cl

Standard InChI:  InChI=1S/C19H13ClF4N4O3/c20-14-15(17(30)27-16(14)29)28-4-3-11-12(7-28)25-8-26-18(11)31-13-2-1-10(21)5-9(13)6-19(22,23)24/h1-2,5,8H,3-4,6-7H2,(H,27,29,30)

Standard InChI Key:  YCLDQVCZCCBVAJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5172510

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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: 456.78

Molecular Weight (Monoisotopic): 456.0612

AlogP: 2.98

#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: 2.72

CX LogD: 2.68

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: -0.97

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