N1-hydroxy-N8-(4-(5-methyl-2-(4-(4-methylpiperazin-1-yl)phenylamino)pyrimidin-4-yl)phenyl)octanediamide

ID: ALA4289006

Chembl Id: CHEMBL4289006

PubChem CID: 145988806

Max Phase: Preclinical

Molecular Formula: C30H39N7O3

Molecular Weight: 545.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1

Standard InChI:  InChI=1S/C30H39N7O3/c1-22-21-31-30(33-25-13-15-26(16-14-25)37-19-17-36(2)18-20-37)34-29(22)23-9-11-24(12-10-23)32-27(38)7-5-3-4-6-8-28(39)35-40/h9-16,21,40H,3-8,17-20H2,1-2H3,(H,32,38)(H,35,39)(H,31,33,34)

Standard InChI Key:  CBEQLIANJWSQSL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4289006

   ---

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: 545.69

Molecular Weight (Monoisotopic): 545.3114

AlogP: 4.73

#Rotatable Bonds: 12

Polar Surface Area: 122.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.91

CX Basic pKa: 7.91

CX LogP: 4.37

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: -1.13

References

1. Chu-Farseeva YY, Mustafa N, Poulsen A, Tan EC, Yen JJY, Chng WJ, Dymock BW..  (2018)  Design and synthesis of potent dual inhibitors of JAK2 and HDAC based on fusing the pharmacophores of XL019 and vorinostat.,  158  [PMID:30243158] [10.1016/j.ejmech.2018.09.024]

Source

Source(1):

• Scientific Literature