ID: ALA3087158

Max Phase: Preclinical

Molecular Formula: C11H19BN5O11P3

Molecular Weight: 501.03

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)CP(=O)(O)O

Standard InChI:  InChI=1S/C11H19BN5O11P3/c12-31(25,28-30(23,24)4-29(20,21)22)26-1-5-7(18)8(19)11(27-5)17-3-16-6-9(13)14-2-15-10(6)17/h2-3,5,7-8,11,18-19H,1,4,12H2,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t5-,7-,8-,11-,31-/m1/s1

Standard InChI Key:  WCWFAMSTHLTRGT-JJFKZQFGSA-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: 501.03

Molecular Weight (Monoisotopic): 501.0387

AlogP:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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