ID: ALA1934181

Max Phase: Preclinical

Molecular Formula: C20H15ClN4O2

Molecular Weight: 378.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNc1ncc2c(n1)c(-c1ccc(Cl)cc1)nc1cc(C(=O)O)ccc12

Standard InChI:  InChI=1S/C20H15ClN4O2/c1-2-22-20-23-10-15-14-8-5-12(19(26)27)9-16(14)24-17(18(15)25-20)11-3-6-13(21)7-4-11/h3-10H,2H2,1H3,(H,26,27)(H,22,23,25)

Standard InChI Key:  SBPXCMXKIPTYLQ-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: 378.82

Molecular Weight (Monoisotopic): 378.0884

AlogP: 4.63

#Rotatable Bonds: 4

Polar Surface Area: 88.00

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.71

CX Basic pKa: 2.89

CX LogP: 4.02

CX LogD: 1.05

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -0.90

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