2-(7-(4-chloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)-5-fluorobenzonitrile

ID: ALA5191955

Chembl Id: CHEMBL5191955

PubChem CID: 168286083

Max Phase: Preclinical

Molecular Formula: C18H11ClFN5O3

Molecular Weight: 399.77

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H11ClFN5O3/c19-14-15(17(27)24-16(14)26)25-4-3-11-12(7-25)22-8-23-18(11)28-13-2-1-10(20)5-9(13)6-21/h1-2,5,8H,3-4,7H2,(H,24,26,27)

Standard InChI Key:  VUZVRYQHEQHYFA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5191955

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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: 399.77

Molecular Weight (Monoisotopic): 399.0534

AlogP: 1.74

#Rotatable Bonds: 3

Polar Surface Area: 108.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.35

CX Basic pKa: 2.03

CX LogP: 1.43

CX LogD: 1.38

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.78

Np Likeness Score: -1.21

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