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

ID: ALA5170160

Chembl Id: CHEMBL5170160

PubChem CID: 168270108

Max Phase: Preclinical

Molecular Formula: C20H16ClFN4O3

Molecular Weight: 414.82

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccc(F)cc3C3CC3)C2)=C1Cl

Standard InChI:  InChI=1S/C20H16ClFN4O3/c21-16-17(19(28)25-18(16)27)26-6-5-12-14(8-26)23-9-24-20(12)29-15-4-3-11(22)7-13(15)10-1-2-10/h3-4,7,9-10H,1-2,5-6,8H2,(H,25,27,28)

Standard InChI Key:  NOTRJPHGIBGDBL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170160

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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: 414.82

Molecular Weight (Monoisotopic): 414.0895

AlogP: 2.75

#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: 2.35

CX LogD: 2.31

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.77

Np Likeness Score: -0.84

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