ID: ALA4284012

Max Phase: Preclinical

Molecular Formula: C20H15N3

Molecular Weight: 297.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CC(Cc1cccc2cnccc12)c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C20H15N3/c21-11-16(19-13-23-20-7-2-1-6-18(19)20)10-14-4-3-5-15-12-22-9-8-17(14)15/h1-9,12-13,16,23H,10H2

Standard InChI Key:  RUIKSASDAJEPSH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 297.36

Molecular Weight (Monoisotopic): 297.1266

AlogP: 4.57

#Rotatable Bonds: 3

Polar Surface Area: 52.47

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.52

CX Basic pKa: 5.13

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -0.57

References

1. See CS, Kitagawa M, Liao PJ, Lee KH, Wong J, Lee SH, Dymock BW..  (2018)  Discovery of the cancer cell selective dual acting anti-cancer agent (Z)-2-(1H-indol-3-yl)-3-(isoquinolin-5-yl)acrylonitrile (A131).,  156  [PMID:30015072] [10.1016/j.ejmech.2018.07.011]

2. Willems HMG, Edwards S, Boffey HK, Chawner SJ, Green C, Romero T, Winpenny D, Skidmore J, Clarke JH, Andrews SP..  (2023)  Identification of ARUK2002821 as an isoform-selective PI5P4Kα inhibitor.,  14  (5): [PMID:37252102] [10.1039/d3md00039g]

Source

Source(1):

• Scientific Literature