ID: ALA3087166

Max Phase: Preclinical

Molecular Formula: C11H17BCl2N5O11P3

Molecular Weight: 569.92

Molecule Type: Unknown

Representations

Canonical SMILES:  B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O

Standard InChI:  InChI=1S/C11H17BCl2N5O11P3/c12-33(27,30-32(25,26)11(13,14)31(22,23)24)28-1-4-6(20)7(21)10(29-4)19-3-18-5-8(15)16-2-17-9(5)19/h2-4,6-7,10,20-21H,1,12H2,(H,25,26)(H2,15,16,17)(H2,22,23,24)/t4-,6-,7-,10-,33-/m1/s1

Standard InChI Key:  JAINGMDYZCRCHP-PFLBIVCZSA-N

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

Properties

Molecular Weight: 569.92

Molecular Weight (Monoisotopic): 568.9608

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

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References

1. Lecka J, Ben-David G, Simhaev L, Eliahu S, Oscar J, Luyindula P, Pelletier J, Fischer B, Senderowitz H, Sévigny J..  (2013)  Nonhydrolyzable ATP analogues as selective inhibitors of human NPP1: a combined computational/experimental study.,  56  (21): [PMID:24083941] [10.1021/jm400918s]

Source

Source(1):

• Scientific Literature