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

ID: ALA5188705

Chembl Id: CHEMBL5188705

PubChem CID: 168279019

Max Phase: Preclinical

Molecular Formula: C19H12ClFN4O3

Molecular Weight: 398.78

Names and Identifiers

Canonical SMILES:  C#Cc1cc(F)ccc1Oc1ncnc2c1CCN(C1=C(Cl)C(=O)NC1=O)C2

Standard InChI:  InChI=1S/C19H12ClFN4O3/c1-2-10-7-11(21)3-4-14(10)28-19-12-5-6-25(8-13(12)22-9-23-19)16-15(20)17(26)24-18(16)27/h1,3-4,7,9H,5-6,8H2,(H,24,26,27)

Standard InChI Key:  YPJHLQYAEGONTJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5188705

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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: 398.78

Molecular Weight (Monoisotopic): 398.0582

AlogP: 1.85

#Rotatable Bonds: 3

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: 2.04

CX LogP: 1.72

CX LogD: 1.68

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -0.99

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