((1R,2R,3S,4R)-4-((5-(5-fluoro-1-(4-(pentafluoro-lambda6-sulfanyl)benzyl)-1H-indole-3-carbonyl)pyrimidin-4-yl)amino)-2,3-dihydroxycyclopentyl)methyl sulfamate

ID: ALA4573232

PubChem CID: 155563353

Max Phase: Preclinical

Molecular Formula: C26H25F6N5O6S2

Molecular Weight: 681.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccc(S(F)(F)(F)(F)F)cc3)c3ccc(F)cc23)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C26H25F6N5O6S2/c27-16-3-6-22-18(8-16)20(11-37(22)10-14-1-4-17(5-2-14)45(28,29,30,31)32)24(39)19-9-34-13-35-26(19)36-21-7-15(23(38)25(21)40)12-43-44(33,41)42/h1-6,8-9,11,13,15,21,23,25,38,40H,7,10,12H2,(H2,33,41,42)(H,34,35,36)/t15-,21-,23-,25+/m1/s1

Standard InChI Key:  HKSXLMUAZXOPJU-KSZWDZKGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4573232

   ---

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: 681.64

Molecular Weight (Monoisotopic): 681.1150

AlogP: 4.25

#Rotatable Bonds: 10

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: 3.98

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.14

Np Likeness Score: -0.51

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