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

ID: ALA4292408

Chembl Id: CHEMBL4292408

PubChem CID: 145988088

Max Phase: Preclinical

Molecular Formula: C29H37N7O3

Molecular Weight: 531.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3nccc(-c4ccc(NC(=O)CCCCCCC(=O)NO)cc4)n3)cc2)CC1

Standard InChI:  InChI=1S/C29H37N7O3/c1-35-18-20-36(21-19-35)25-14-12-24(13-15-25)32-29-30-17-16-26(33-29)22-8-10-23(11-9-22)31-27(37)6-4-2-3-5-7-28(38)34-39/h8-17,39H,2-7,18-21H2,1H3,(H,31,37)(H,34,38)(H,30,32,33)

Standard InChI Key:  UNJREHFGBXASQP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4292408

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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: 531.66

Molecular Weight (Monoisotopic): 531.2958

AlogP: 4.42

#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: 3.86

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.15

Np Likeness Score: -1.15

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