ID: ALA601711

Max Phase: Preclinical

Molecular Formula: C11H17BN5Na4O12P3S

Molecular Weight: 549.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  [BH3-]P(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C11H20BN5O12P3S.4Na/c1-33-11-15-8(13)5-9(16-11)17(3-14-5)10-7(19)6(18)4(27-10)2-26-30(12,20)28-32(24,25)29-31(21,22)23;;;;/h3-4,6-7,10,18-19H,2H2,1,12H3,(H,24,25)(H2,13,15,16)(H2,21,22,23);;;;/q-1;4*+1/p-3/t4-,6-,7-,10-,30?;;;;/m1..../s1

Standard InChI Key:  WBNGHUVHRVWRPJ-AGVJRWMFSA-K

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 549.10

Molecular Weight (Monoisotopic): 549.0057

AlogP:

#Rotatable Bonds:

Polar Surface Area:

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. Nahum V, Zündorf G, Lévesque SA, Beaudoin AR, Reiser G, Fischer B..  (2002)  Adenosine 5'-O-(1-boranotriphosphate) derivatives as novel P2Y(1) receptor agonists.,  45  (24): [PMID:12431066] [10.1021/jm020251d]

Source

Source(1):

• Scientific Literature