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

ID: ALA4466560

PubChem CID: 155532225

Max Phase: Preclinical

Molecular Formula: C27H36N8O4S

Molecular Weight: 568.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCn1ncc2c(N3CCOCC3)nc(-c3ccc(NC(=O)N4CCSCC4)cc3)nc21)NO

Standard InChI:  InChI=1S/C27H36N8O4S/c36-23(32-38)5-3-1-2-4-10-35-26-22(19-28-35)25(33-11-15-39-16-12-33)30-24(31-26)20-6-8-21(9-7-20)29-27(37)34-13-17-40-18-14-34/h6-9,19,38H,1-5,10-18H2,(H,29,37)(H,32,36)

Standard InChI Key:  SKWKZKJUEODZLX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4466560

   ---

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: 568.70

Molecular Weight (Monoisotopic): 568.2580

AlogP: 3.37

#Rotatable Bonds: 10

Polar Surface Area: 137.74

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa: 3.71

CX LogP: 2.90

CX LogD: 2.89

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -2.03

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