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

ID: ALA5206431

Chembl Id: CHEMBL5206431

PubChem CID: 168297837

Max Phase: Preclinical

Molecular Formula: C21H15ClF4N4O3

Molecular Weight: 482.82

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)C(N2CCc3c(nc(C4CC4)nc3Oc3ccc(F)cc3C(F)(F)F)C2)=C1Cl

Standard InChI:  InChI=1S/C21H15ClF4N4O3/c22-15-16(19(32)29-18(15)31)30-6-5-11-13(8-30)27-17(9-1-2-9)28-20(11)33-14-4-3-10(23)7-12(14)21(24,25)26/h3-4,7,9H,1-2,5-6,8H2,(H,29,31,32)

Standard InChI Key:  KDPDTBWBSJYOIF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5206431

   ---

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: 482.82

Molecular Weight (Monoisotopic): 482.0769

AlogP: 3.77

#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: 2.60

CX LogP: 3.26

CX LogD: 3.21

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -1.01

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