N1-hydroxy-N8-(4-(2-(3-(piperidin-1-yl)phenylamino)pyrimidin-4-yl)phenyl)octanediamide

ID: ALA4277267

Chembl Id: CHEMBL4277267

PubChem CID: 145983443

Max Phase: Preclinical

Molecular Formula: C29H36N6O3

Molecular Weight: 516.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCC(=O)Nc1ccc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)cc1)NO

Standard InChI:  InChI=1S/C29H36N6O3/c36-27(11-4-1-2-5-12-28(37)34-38)31-23-15-13-22(14-16-23)26-17-18-30-29(33-26)32-24-9-8-10-25(21-24)35-19-6-3-7-20-35/h8-10,13-18,21,38H,1-7,11-12,19-20H2,(H,31,36)(H,34,37)(H,30,32,33)

Standard InChI Key:  GYOMLZAHUFABLT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4277267

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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: 516.65

Molecular Weight (Monoisotopic): 516.2849

AlogP: 5.66

#Rotatable Bonds: 12

Polar Surface Area: 119.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa: 5.45

CX LogP: 5.19

CX LogD: 5.17

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.14

Np Likeness Score: -1.21

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