ID: ALA5278699

Max Phase: Preclinical

Molecular Formula: C32H28N8O2S

Molecular Weight: 588.70

Representations

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(/C(C#N)=C4\Nc5ccccc5S4)n3)cc2)c1

Standard InChI:  InChI=1S/C32H28N8O2S/c1-40(2)18-6-11-29(41)35-24-8-5-7-21(19-24)30(42)36-22-12-14-23(15-13-22)37-32-34-17-16-26(39-32)25(20-33)31-38-27-9-3-4-10-28(27)43-31/h3-17,19,38H,18H2,1-2H3,(H,35,41)(H,36,42)(H,34,37,39)/b11-6+,31-25+

Standard InChI Key:  HOHLJRLTAVJARA-KCBYSLGISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 588.70

Molecular Weight (Monoisotopic): 588.2056

AlogP: 5.94

#Rotatable Bonds: 9

Polar Surface Area: 135.07

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.24

CX Basic pKa: 8.80

CX LogP: 5.33

CX LogD: 3.91

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.14

Np Likeness Score: -1.31

References

1. Wells CI, Kapadia NR, Couñago RM, Drewry DH..  (2018)  In depth analysis of kinase cross screening data to identify chemical starting points for inhibition of the Nek family of kinases.,  9  (1): [PMID:30108900] [10.1039/C7MD00510E]

Source

Source(1):

• Scientific Literature