ID: ALA3810252

Max Phase: Preclinical

Molecular Formula: C22H25N9O

Molecular Weight: 431.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CC[C@H](N)C1

Standard InChI:  InChI=1S/C22H25N9O/c1-13(32)26-18-8-17(4-5-19(18)30-7-6-15(24)12-30)27-20-9-21(28-16-2-3-16)31-22(29-20)14(10-23)11-25-31/h4-5,8-9,11,15-16,28H,2-3,6-7,12,24H2,1H3,(H,26,32)(H,27,29)/t15-/m0/s1

Standard InChI Key:  RSWXZPSJDXQRBT-HNNXBMFYSA-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: 431.50

Molecular Weight (Monoisotopic): 431.2182

AlogP: 2.41

#Rotatable Bonds: 6

Polar Surface Area: 136.40

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.84

CX Basic pKa: 9.83

CX LogP: 1.07

CX LogD: -1.27

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -1.94

References

1. Dowling JE, Alimzhanov M, Bao L, Chuaqui C, Denz CR, Jenkins E, Larsen NA, Lyne PD, Pontz T, Ye Q, Holdgate GA, Snow L, O'Connell N, Ferguson AD..  (2016)  Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo.,  7  (3): [PMID:26985319] [10.1021/acsmedchemlett.5b00452]

Source

Source(1):

• Scientific Literature