ID: ALA4560977

Max Phase: Preclinical

Molecular Formula: C19H11ClN2O3

Molecular Weight: 350.76

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1Nc2ccc(C(=O)c3ccco3)cc2/C1=C/c1ccnc(Cl)c1

Standard InChI:  InChI=1S/C19H11ClN2O3/c20-17-9-11(5-6-21-17)8-14-13-10-12(3-4-15(13)22-19(14)24)18(23)16-2-1-7-25-16/h1-10H,(H,22,24)/b14-8-

Standard InChI Key:  JRNGJGGQMCWJAM-ZSOIEALJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 350.76

Molecular Weight (Monoisotopic): 350.0458

AlogP: 4.05

#Rotatable Bonds: 3

Polar Surface Area: 72.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.90

CX Basic pKa: 1.05

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.44

Np Likeness Score: -0.98

References

1. Dumas ME, Chen GY, Kendrick ND, Xu G, Larsen SD, Jana S, Waterson AG, Bauer JA, Hancock W, Sulikowski GA, Ohi R..  (2019)  Dual inhibition of Kif15 by oxindole and quinazolinedione chemical probes.,  29  (2): [PMID:30528696] [10.1016/j.bmcl.2018.12.008]

Source

Source(1):

• Scientific Literature