ID: ALA4076719

Max Phase: Preclinical

Molecular Formula: C100H131N20O68P9

Molecular Weight: 2979.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C100H131N20O68P9/c1-41-21-111(91(133)101-81(41)123)71-11-51(122)62(171-71)32-161-189(143,144)181-53-13-73(113-23-43(3)83(125)103-93(113)135)173-64(53)34-163-191(147,148)183-55-15-75(115-25-45(5)85(127)105-95(115)137)175-66(55)36-165-193(151,152)185-57-17-77(117-27-47(7)87(129)107-97(117)139)177-68(57)38-167-195(155,156)187-59-19-79(119-29-49(9)89(131)109-99(119)141)179-70(59)40-169-197(159,160)188-60-20-80(120-30-50(10)90(132)110-100(120)142)178-69(60)39-168-196(157,158)186-58-18-78(118-28-48(8)88(130)108-98(118)140)176-67(58)37-166-194(153,154)184-56-16-76(116-26-46(6)86(128)106-96(116)138)174-65(56)35-164-192(149,150)182-54-14-74(114-24-44(4)84(126)104-94(114)136)172-63(54)33-162-190(145,146)180-52-12-72(170-61(52)31-121)112-22-42(2)82(124)102-92(112)134/h21-30,51-80,121-122H,11-20,31-40H2,1-10H3,(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,101,123,133)(H,102,124,134)(H,103,125,135)(H,104,126,136)(H,105,127,137)(H,106,128,138)(H,107,129,139)(H,108,130,140)(H,109,131,141)(H,110,132,142)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+/m0/s1

Standard InChI Key:  UTLVQENMPIUJSJ-QTARTGBFSA-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: 2979.99

Molecular Weight (Monoisotopic): 2978.5046

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. Hayashi J, Samezawa Y, Ochi Y, Wada SI, Urata H..  (2017)  Syntheses of prodrug-type phosphotriester oligonucleotides responsive to intracellular reducing environment for improvement of cell membrane permeability and nuclease resistance.,  27  (14): [PMID:28532670] [10.1016/j.bmcl.2017.05.031]

Source

Source(1):

• Scientific Literature