ID: ALA1986658

Max Phase: Preclinical

Molecular Formula: C22H18FN5O2S

Molecular Weight: 435.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nsc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(F)c4)c3)c12

Standard InChI:  InChI=1S/C22H18FN5O2S/c23-14-5-2-7-16(11-14)27-22(30)25-12-13-4-1-6-15(10-13)26-21(29)17-8-3-9-18-19(17)20(24)28-31-18/h1-11H,12H2,(H2,24,28)(H,26,29)(H2,25,27,30)

Standard InChI Key:  ZQXHCYUUGYPWJB-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: 435.48

Molecular Weight (Monoisotopic): 435.1165

AlogP: 4.59

#Rotatable Bonds: 5

Polar Surface Area: 109.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.98

CX Basic pKa: 2.16

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -1.80

References

1. PubChem BioAssay data set, 

2. Ji Z, Dai Y, Abad-Zapatero C, Albert DH, Bouska JJ, Glaser KB, Marcotte PA, Soni NB, Magoc TJ, Stewart KD, Wei RQ, Davidsen SK, Michaelides MR..  (2012)  Exploration of diverse hinge-binding scaffolds for selective Aurora kinase inhibitors.,  22  (14): [PMID:22727637] [10.1016/j.bmcl.2012.05.125]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays