ID: ALA2089212

Max Phase: Preclinical

Molecular Formula: C18H14ClFN8O

Molecular Weight: 412.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1n[nH]c2nc(Nc3cccc(NC(=O)Nc4ccc(F)c(Cl)c4)c3)ncc12

Standard InChI:  InChI=1S/C18H14ClFN8O/c19-13-7-11(4-5-14(13)20)25-18(29)24-10-3-1-2-9(6-10)23-17-22-8-12-15(21)27-28-16(12)26-17/h1-8H,(H2,24,25,29)(H4,21,22,23,26,27,28)

Standard InChI Key:  GAOZHXLWEXPTEU-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: 412.82

Molecular Weight (Monoisotopic): 412.0963

AlogP: 4.12

#Rotatable Bonds: 4

Polar Surface Area: 133.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.40

CX Basic pKa: 3.43

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.34

Np Likeness Score: -1.96

References

1. Yang LL, Li GB, Yan HX, Sun QZ, Ma S, Ji P, Wang ZR, Feng S, Zou J, Yang SY..  (2012)  Discovery of N6-phenyl-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine derivatives as novel CK1 inhibitors using common-feature pharmacophore model based virtual screening and hit-to-lead optimization.,  56  [PMID:22944772] [10.1016/j.ejmech.2012.08.007]

Source

Source(1):

• Scientific Literature