ID: ALA4787863

Max Phase: Preclinical

Molecular Formula: C72H99N3Na14O97S14

Molecular Weight: 3021.56

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](O)[C@@H]2OS(=O)(=O)O)[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]5OC(C(=O)[O-])=C[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](O)[C@@H]4OS(=O)(=O)O)[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](O)[C@@H]2OS(=O)(=O)O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C72H113N3O97S14.14Na/c1-13-37(162-176(106,107)108)30(82)52(170-184(130,131)132)70(143-13)151-41(20(80)9-76)48(33(85)60(91)92)155-63-26(73-17(5)77)46(43(167-181(121,122)123)23(148-63)10-139-173(97,98)99)153-68-34(86)49(156-71-53(171-185(133,134)135)31(83)38(14(2)144-71)163-177(109,110)111)56(58(160-68)62(95)96)159-65-28(75-19(7)79)47(44(168-182(124,125)126)25(150-65)12-141-175(103,104)105)154-69-35(87)50(157-72-54(172-186(136,137)138)32(84)39(15(3)145-72)164-178(112,113)114)55(57(161-69)61(93)94)158-64-27(74-18(6)78)45(42(166-180(118,119)120)24(149-64)11-140-174(100,101)102)152-66-29(81)21(8-22(147-66)59(89)90)146-67-36(88)51(169-183(127,128)129)40(16(4)142-67)165-179(115,116)117;;;;;;;;;;;;;;/h8,13-16,20-21,23-58,63-72,76,80-88H,9-12H2,1-7H3,(H,73,77)(H,74,78)(H,75,79)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)(H,109,110,111)(H,112,113,114)(H,115,116,117)(H,118,119,120)(H,121,122,123)(H,124,125,126)(H,127,128,129)(H,130,131,132)(H,133,134,135)(H,136,137,138);;;;;;;;;;;;;;/q;14*+1/p-14/t13-,14-,15-,16-,20-,21-,23+,24+,25+,26+,27+,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-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-;;;;;;;;;;;;;;/m0............../s1

Standard InChI Key:  AZBLBZZCWXHDFB-NQYQXAKGSA-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: 3021.56

Molecular Weight (Monoisotopic): 3019.0092

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