ID: ALA5201831

Max Phase: Preclinical

Molecular Formula: C18H11ClF4N4O3

Molecular Weight: 442.76

Representations

Canonical SMILES:  O=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccc(F)cc3C(F)(F)F)C2)=C1Cl

Standard InChI:  InChI=1S/C18H11ClF4N4O3/c19-13-14(16(29)26-15(13)28)27-4-3-9-11(6-27)24-7-25-17(9)30-12-2-1-8(20)5-10(12)18(21,22)23/h1-2,5,7H,3-4,6H2,(H,26,28,29)

Standard InChI Key:  OCZQLQZPYCOVIK-UHFFFAOYSA-N

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

Properties

Molecular Weight: 442.76

Molecular Weight (Monoisotopic): 442.0456

AlogP: 2.89

#Rotatable Bonds: 3

Polar Surface Area: 84.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.35

CX Basic pKa: 2.04

CX LogP: 2.45

CX LogD: 2.41

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: -1.05

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