ONO-4059-analogue

ID: ALA3991931

Chembl Id: CHEMBL3991931

Cas Number: 1351635-67-0

PubChem CID: 89455219

Product Number: O421334

Max Phase: Preclinical

Molecular Formula: C25H24N6O3

Molecular Weight: 456.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1

Standard InChI:  InChI=1S/C25H24N6O3/c1-2-21(32)29-14-6-7-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-10-12-20(13-11-17)34-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m0/s1

Standard InChI Key:  KSUDUUBCXJUFRL-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA3991931

   ONO-4059 analogue

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

Calculated Properties

Molecular Weight: 456.51

Molecular Weight (Monoisotopic): 456.1910

AlogP: 3.31

#Rotatable Bonds: 5

Polar Surface Area: 108.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.33

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -0.64

References

1. Klaeger S, Heinzlmeir S and Wilhelm M et al.  (2017)  The target landscape of clinical kinase drugs.,  358  (6367): [PMID:29191878] [10.1126/science.aan4368]

Source

Source(1):

• Kuster lab chemical proteomics drug profiling