ID: ALA1934191

Max Phase: Preclinical

Molecular Formula: C19H11ClN2O2

Molecular Weight: 334.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cccc2c1nc(-c1ccc(Cl)cc1)c1ccncc12

Standard InChI:  InChI=1S/C19H11ClN2O2/c20-12-6-4-11(5-7-12)17-14-8-9-21-10-16(14)13-2-1-3-15(19(23)24)18(13)22-17/h1-10H,(H,23,24)

Standard InChI Key:  PIYRCLWKQVPONG-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: 334.76

Molecular Weight (Monoisotopic): 334.0509

AlogP: 4.80

#Rotatable Bonds: 2

Polar Surface Area: 63.08

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.28

CX Basic pKa: 4.92

CX LogP: 3.21

CX LogD: 1.03

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -0.66

References

1. Haddach M, Pierre F, Regan CF, Borsan C, Michaux J, Stefan E, Kerdoncuff P, Schwaebe MK, Chua PC, Siddiqui-Jain A, Macalino D, Drygin D, O'Brien SE, Rice WG, Ryckman DM..  (2012)  Synthesis and SAR of inhibitors of protein kinase CK2: novel tricyclic quinoline analogs.,  22  (1): [PMID:22169261] [10.1016/j.bmcl.2011.11.087]

Source

Source(1):

• Scientific Literature