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

ID: ALA5202140

Chembl Id: CHEMBL5202140

PubChem CID: 168290898

Max Phase: Preclinical

Molecular Formula: C18H14ClFN4O3

Molecular Weight: 388.79

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H14ClFN4O3/c1-9-6-10(20)2-3-13(9)27-18-11-4-5-24(7-12(11)21-8-22-18)15-14(19)16(25)23-17(15)26/h2-3,6,8H,4-5,7H2,1H3,(H,23,25,26)

Standard InChI Key:  WHIMDTSXDZGYQL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5202140

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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: 388.79

Molecular Weight (Monoisotopic): 388.0738

AlogP: 2.18

#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: 2.07

CX LogP: 2.09

CX LogD: 2.04

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.81

Np Likeness Score: -1.07

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