(R)-N-(4-(1-(7-(hydroxyamino)-7-oxoheptyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-2-methylmorpholine-4-carboxamide

ID: ALA4532398

Cas Number: 2271413-06-8

PubChem CID: 137628684

Product Number: H647174, Order Now?

Max Phase: Preclinical

Molecular Formula: C28H38N8O5

Molecular Weight: 566.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CCO1

Standard InChI:  InChI=1S/C28H38N8O5/c1-20-19-35(14-17-41-20)28(38)30-22-9-7-21(8-10-22)25-31-26(34-12-15-40-16-13-34)23-18-29-36(27(23)32-25)11-5-3-2-4-6-24(37)33-39/h7-10,18,20,39H,2-6,11-17,19H2,1H3,(H,30,38)(H,33,37)/t20-/m1/s1

Standard InChI Key:  YPXRCUVTZDXVHY-HXUWFJFHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4532398

   HDACs/mTOR Inhibitor 1

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: 566.66

Molecular Weight (Monoisotopic): 566.2965

AlogP: 3.04

#Rotatable Bonds: 10

Polar Surface Area: 146.97

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa: 3.71

CX LogP: 2.71

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: -1.97

References

1. Chen Y, Yuan X, Zhang W, Tang M, Zheng L, Wang F, Yan W, Yang S, Wei Y, He J, Chen L..  (2019)  Discovery of Novel Dual Histone Deacetylase and Mammalian Target of Rapamycin Target Inhibitors as a Promising Strategy for Cancer Therapy.,  62  (3): [PMID:30629434] [10.1021/acs.jmedchem.8b01825]

Source

Source(1):

• Scientific Literature