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

ID: ALA5185752

Chembl Id: CHEMBL5185752

PubChem CID: 168282208

Max Phase: Preclinical

Molecular Formula: C22H20ClFN4O3

Molecular Weight: 442.88

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccc(F)cc3C3CCCC3)C2)=C1Cl

Standard InChI:  InChI=1S/C22H20ClFN4O3/c23-18-19(21(30)27-20(18)29)28-8-7-14-16(10-28)25-11-26-22(14)31-17-6-5-13(24)9-15(17)12-3-1-2-4-12/h5-6,9,11-12H,1-4,7-8,10H2,(H,27,29,30)

Standard InChI Key:  NMYSTDVPIGPHGZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5185752

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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: 442.88

Molecular Weight (Monoisotopic): 442.1208

AlogP: 3.53

#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: 3.24

CX LogD: 3.20

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.73

Np Likeness Score: -0.80

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