(E)-N-hydroxy-3-(3-(((9-isopropyl-2-morpholino-9H-purin-6-yl)amino)methyl)phenyl)acrylamide

ID: ALA4476140

Chembl Id: CHEMBL4476140

PubChem CID: 155538438

Max Phase: Preclinical

Molecular Formula: C22H27N7O3

Molecular Weight: 437.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21

Standard InChI:  InChI=1S/C22H27N7O3/c1-15(2)29-14-24-19-20(25-22(26-21(19)29)28-8-10-32-11-9-28)23-13-17-5-3-4-16(12-17)6-7-18(30)27-31/h3-7,12,14-15,31H,8-11,13H2,1-2H3,(H,27,30)(H,23,25,26)/b7-6+

Standard InChI Key:  HXJFYDSKJKWFNO-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA4476140

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 437.50

Molecular Weight (Monoisotopic): 437.2175

AlogP: 2.37

#Rotatable Bonds: 7

Polar Surface Area: 117.43

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.56

CX Basic pKa: 5.02

CX LogP: 2.41

CX LogD: 2.41

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -0.99

References

1. Yu Y, Ran D, Jiang J, Pan T, Dan Y, Tang Q, Li W, Zhang L, Gan L, Gan Z..  (2019)  Discovery of novel 9H-purin derivatives as dual inhibitors of HDAC1 and CDK2.,  29  (16): [PMID:31272794] [10.1016/j.bmcl.2019.06.059]

Source

Source(1):

• Scientific Literature