ID: ALA3350429

Max Phase: Preclinical

Molecular Formula: C58H113BN13O15P3S2

Molecular Weight: 1400.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  B[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)OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC

Standard InChI:  InChI=1S/C22H32BN10O15P3S2.3C12H27N/c1-52-21-28-15(24)9-17(30-21)32(5-26-9)19-13(36)11(34)7(45-19)3-43-49(23,38)47-51(41,42)48-50(39,40)44-4-8-12(35)14(37)20(46-8)33-6-27-10-16(25)29-22(53-2)31-18(10)33;3*1-4-7-10-13(11-8-5-2)12-9-6-3/h5-8,11-14,19-20,34-37H,3-4,23H2,1-2H3,(H,39,40)(H,41,42)(H2,24,28,30)(H2,25,29,31);3*4-12H2,1-3H3/t7-,8-,11-,12-,13-,14-,19-,20-,49-;;;/m1.../s1

Standard InChI Key:  VKEVOGSKFCPELH-YJUIMAJFSA-N

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: 1400.49

Molecular Weight (Monoisotopic): 1399.7226

AlogP:

#Rotatable Bonds:

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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:

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QED Weighted:

Np Likeness Score:

References

1. Yelovitch S, Barr HM, Camden J, Weisman GA, Shai E, Varon D, Fischer B..  (2012)  Identification of a promising drug candidate for the treatment of type 2 diabetes based on a P2Y(1) receptor agonist.,  55  (17): [PMID:22873688] [10.1021/jm3006355]

Source

Source(1):

• Scientific Literature