ID: ALA5190724

Max Phase: Preclinical

Molecular Formula: C21H20N4

Molecular Weight: 328.42

Representations

Canonical SMILES:  Nc1ncc2c(n1)-c1c([nH]c3ccc(C#CC4CC4)cc13)CCCC2

Standard InChI:  InChI=1S/C21H20N4/c22-21-23-12-15-3-1-2-4-18-19(20(15)25-21)16-11-14(8-7-13-5-6-13)9-10-17(16)24-18/h9-13,24H,1-6H2,(H2,22,23,25)

Standard InChI Key:  ZPQLOIBNJAOMDO-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: 328.42

Molecular Weight (Monoisotopic): 328.1688

AlogP: 3.85

#Rotatable Bonds: 0

Polar Surface Area: 67.59

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.57

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -0.47

References

1. Drewry DH, Potjewyd FM, Bayati A, Smith JL, Dickmander RJ, Howell S, Taft-Benz S, Min SM, Hossain MA, Heise M, McPherson PS, Moorman NJ, Axtman AD..  (2022)  Identification and Utilization of a Chemical Probe to Interrogate the Roles of PIKfyve in the Lifecycle of β-Coronaviruses.,  65  (19.0): [PMID:36111834] [10.1021/acs.jmedchem.2c00697]

Source

Source(1):

• Scientific Literature