ID: ALA4796403

Max Phase: Preclinical

Molecular Formula: C92H126N4Na18O124S18

Molecular Weight: 3867.27

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]2O)[C@@H](O)CO)[C@H](O)C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O[C@@H]6O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]7OC(C(=O)[O-])=C[C@H](O[C@@H]8O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]8O)[C@H]7O)[C@H]6NC(C)=O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]2O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C92H144N4O124S18.18Na/c1-16-46(207-225(135,136)137)64(216-234(162,163)164)41(108)85(181-16)186-26-10-27(75(113)114)187-84(36(26)103)193-56-33(94-22(7)99)81(189-29(13-178-222(126,127)128)52(56)212-230(150,151)152)201-69-62(199-88-44(111)67(219-237(171,172)173)49(19(4)184-88)210-228(144,145)146)39(106)91(205-72(69)77(117)118)195-58-35(96-24(9)101)83(191-31(15-180-224(132,133)134)54(58)214-232(156,157)158)203-71-63(200-89-45(112)68(220-238(174,175)176)50(20(5)185-89)211-229(147,148)149)40(107)92(206-74(71)79(121)122)196-59-34(95-23(8)100)82(190-30(14-179-223(129,130)131)55(59)215-233(159,160)161)202-70-61(198-87-43(110)66(218-236(168,169)170)48(18(3)183-87)209-227(141,142)143)38(105)90(204-73(70)78(119)120)194-57-32(93-21(6)98)80(188-28(12-177-221(123,124)125)53(57)213-231(153,154)155)197-60(37(104)76(115)116)51(25(102)11-97)192-86-42(109)65(217-235(165,166)167)47(17(2)182-86)208-226(138,139)140;;;;;;;;;;;;;;;;;;/h10,16-20,25-26,28-74,80-92,97,102-112H,11-15H2,1-9H3,(H,93,98)(H,94,99)(H,95,100)(H,96,101)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124,125)(H,126,127,128)(H,129,130,131)(H,132,133,134)(H,135,136,137)(H,138,139,140)(H,141,142,143)(H,144,145,146)(H,147,148,149)(H,150,151,152)(H,153,154,155)(H,156,157,158)(H,159,160,161)(H,162,163,164)(H,165,166,167)(H,168,169,170)(H,171,172,173)(H,174,175,176);;;;;;;;;;;;;;;;;;/q;18*+1/p-18/t16-,17-,18-,19-,20-,25-,26-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90+,91+,92+;;;;;;;;;;;;;;;;;;/m0................../s1

Standard InChI Key:  FMQLMAJHVACUNO-OWBFKOAMSA-A

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: 3867.27

Molecular Weight (Monoisotopic): 3864.0058

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. Sun H,Gao N,Ren L,Liu S,Lin L,Zheng W,Zhou L,Yin R,Zhao J.  (2020)  The components and activities analysis of a novel anticoagulant candidate dHG-5.,  207  [PMID:32942073] [10.1016/j.ejmech.2020.112796]

Source

Source(1):

• Scientific Literature