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

ID: ALA5187587

Chembl Id: CHEMBL5187587

PubChem CID: 168281098

Max Phase: Preclinical

Molecular Formula: C19H13ClF4N4O3

Molecular Weight: 456.78

Names and Identifiers

Canonical SMILES:  Cc1nc2c(c(Oc3ccc(F)cc3C(F)(F)F)n1)CCN(C1=C(Cl)C(=O)NC1=O)C2

Standard InChI:  InChI=1S/C19H13ClF4N4O3/c1-8-25-12-7-28(15-14(20)16(29)27-17(15)30)5-4-10(12)18(26-8)31-13-3-2-9(21)6-11(13)19(22,23)24/h2-3,6H,4-5,7H2,1H3,(H,27,29,30)

Standard InChI Key:  DPATUHNUTTZBBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187587

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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: 456.78

Molecular Weight (Monoisotopic): 456.0612

AlogP: 3.20

#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: 3.03

CX LogP: 2.54

CX LogD: 2.50

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: -1.15

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