((1R,2R,3S,4R)-4-((5-(1-benzyl-1H-indole-3-carbonyl)pyrimidin-4-yl)amino)-2,3-dihydroxycyclopentyl)methyl sulfamate

ID: ALA4577730

PubChem CID: 155564778

Max Phase: Preclinical

Molecular Formula: C26H27N5O6S

Molecular Weight: 537.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccccc3)c3ccccc23)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C26H27N5O6S/c27-38(35,36)37-14-17-10-21(25(34)23(17)32)30-26-19(11-28-15-29-26)24(33)20-13-31(12-16-6-2-1-3-7-16)22-9-5-4-8-18(20)22/h1-9,11,13,15,17,21,23,25,32,34H,10,12,14H2,(H2,27,35,36)(H,28,29,30)/t17-,21-,23-,25+/m1/s1

Standard InChI Key:  FYCFHQRHVRHJML-JKJBLDBHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4577730

   ---

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: 537.60

Molecular Weight (Monoisotopic): 537.1682

AlogP: 1.45

#Rotatable Bonds: 9

Polar Surface Area: 169.66

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.39

CX Basic pKa: 4.16

CX LogP: 1.93

CX LogD: 1.93

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -0.42

References

1.  (2017)  Novel heterocyclic compound, method for preparing same, and pharmaceutical composition comprising same as active ingredient for preventing or treating cancer, 

Source

Source(1):

• Patent Bioactivity Data