NPASS drugs

Drug Information

Drug ID:	NPD7089
Drug Name:
Molecular Formula:	C28H36N2O15S2
Canonical SMILES:	COc1cccc(c1)C(=N[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)S[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1OS(=O)(=O)O)N=C(c1cccc(c1)OC)O)O)O
Standard InCHI:	InChI=1S/C28H36N2O15S2/c1-41-15-7-3-5-13(9-15)25(36)29-19-21(33)17(11-31)43-27(23(19)35)46-28-24(45-47(38,39)40)20(22(34)18(12-32)44-28)30-26(37)14-6-4-8-16(10-14)42-2/h3-10,17-24,27-28,31-35H,11-12H2,1-2H3,(H,29,36)(H,30,37)(H,38,39,40)/t17-,18-,19+,20+,21+,22+,23-,24-,27+,28+/m1/s1
Standard InCHIKey:	CNUFQRWWCPUUQG-CWKIZLMASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7089

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	143
0.1-0.2	1012
0.2-0.3	3524
0.3-0.4	9285
0.4-0.5	4515
0.5-0.6	9551
0.6-0.7	2810
0.7-0.8	49
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8333	NPC321285
Intermediate Similarity	0.7756	NPC477838
Intermediate Similarity	0.7756	NPC477837
Intermediate Similarity	0.75	NPC63628
Intermediate Similarity	0.75	NPC178466
Intermediate Similarity	0.7485	NPC470935
Intermediate Similarity	0.7485	NPC471032
Intermediate Similarity	0.7405	NPC160607
Intermediate Similarity	0.7405	NPC41473
Intermediate Similarity	0.7405	NPC312770
Intermediate Similarity	0.7405	NPC204848
Intermediate Similarity	0.7405	NPC14600
Intermediate Similarity	0.7368	NPC29477
Intermediate Similarity	0.7333	NPC114659
Intermediate Similarity	0.7333	NPC139699
Intermediate Similarity	0.7321	NPC150670
Intermediate Similarity	0.7317	NPC115144
Intermediate Similarity	0.7317	NPC277857
Intermediate Similarity	0.731	NPC179250
Intermediate Similarity	0.731	NPC50380
Intermediate Similarity	0.7308	NPC471953
Intermediate Similarity	0.7301	NPC313414
Intermediate Similarity	0.725	NPC299583
Intermediate Similarity	0.7222	NPC222039
Intermediate Similarity	0.7222	NPC100478
Intermediate Similarity	0.7195	NPC5462
Intermediate Similarity	0.719	NPC95733
Intermediate Similarity	0.719	NPC62101
Intermediate Similarity	0.7161	NPC477839
Intermediate Similarity	0.7161	NPC186898
Intermediate Similarity	0.716	NPC140915
Intermediate Similarity	0.716	NPC197741
Intermediate Similarity	0.716	NPC10221
Intermediate Similarity	0.716	NPC305700
Intermediate Similarity	0.716	NPC187028
Intermediate Similarity	0.716	NPC212699
Intermediate Similarity	0.716	NPC207675
Intermediate Similarity	0.716	NPC18249
Intermediate Similarity	0.7126	NPC470936
Intermediate Similarity	0.7086	NPC90984
Intermediate Similarity	0.7086	NPC198741
Intermediate Similarity	0.7048	NPC132771
Intermediate Similarity	0.7041	NPC127402
Intermediate Similarity	0.7025	NPC114102
Intermediate Similarity	0.702	NPC43275
Intermediate Similarity	0.7018	NPC107602
Intermediate Similarity	0.7013	NPC211218
Intermediate Similarity	0.7006	NPC252307
Intermediate Similarity	0.7006	NPC245826
Intermediate Similarity	0.7006	NPC474178
Remote Similarity	0.6981	NPC475067
Remote Similarity	0.6981	NPC214869
Remote Similarity	0.6975	NPC197723
Remote Similarity	0.6975	NPC165482
Remote Similarity	0.6975	NPC138350
Remote Similarity	0.6975	NPC40664
Remote Similarity	0.6975	NPC3293
Remote Similarity	0.6962	NPC52029
Remote Similarity	0.6962	NPC195749
Remote Similarity	0.6962	NPC86030
Remote Similarity	0.6962	NPC5851
Remote Similarity	0.6962	NPC35961
Remote Similarity	0.6954	NPC46067
Remote Similarity	0.6951	NPC195814
Remote Similarity	0.6951	NPC123761
Remote Similarity	0.6948	NPC471314
Remote Similarity	0.6948	NPC471315
Remote Similarity	0.6946	NPC245974
Remote Similarity	0.6943	NPC251571
Remote Similarity	0.6933	NPC296898
Remote Similarity	0.6928	NPC86966
Remote Similarity	0.6928	NPC83279
Remote Similarity	0.6923	NPC182119
Remote Similarity	0.6914	NPC238243
Remote Similarity	0.6905	NPC476743
Remote Similarity	0.6899	NPC155838
Remote Similarity	0.6899	NPC72529
Remote Similarity	0.6897	NPC69360
Remote Similarity	0.6897	NPC186595
Remote Similarity	0.6893	NPC329717
Remote Similarity	0.689	NPC189724
Remote Similarity	0.689	NPC212850
Remote Similarity	0.689	NPC83289
Remote Similarity	0.6885	NPC474607
Remote Similarity	0.6879	NPC301713
Remote Similarity	0.6875	NPC30043
Remote Similarity	0.6875	NPC470096
Remote Similarity	0.6875	NPC469613
Remote Similarity	0.6875	NPC469625
Remote Similarity	0.6875	NPC470095
Remote Similarity	0.6872	NPC474953
Remote Similarity	0.6871	NPC199459
Remote Similarity	0.6871	NPC52277
Remote Similarity	0.6871	NPC254610
Remote Similarity	0.6871	NPC177035
Remote Similarity	0.6867	NPC477799
Remote Similarity	0.6867	NPC477794
Remote Similarity	0.6867	NPC477800
Remote Similarity	0.6864	NPC476744
Remote Similarity	0.6863	NPC17388
Remote Similarity	0.6863	NPC53596
Remote Similarity	0.6863	NPC471308
Remote Similarity	0.6863	NPC160120
Remote Similarity	0.6863	NPC112823
Remote Similarity	0.6863	NPC289330
Remote Similarity	0.686	NPC56635
Remote Similarity	0.6859	NPC114901
Remote Similarity	0.6859	NPC293701
Remote Similarity	0.6859	NPC48990
Remote Similarity	0.6859	NPC94276
Remote Similarity	0.6859	NPC109822
Remote Similarity	0.6852	NPC187194
Remote Similarity	0.6852	NPC188555
Remote Similarity	0.6852	NPC170694
Remote Similarity	0.6852	NPC64205
Remote Similarity	0.6852	NPC130496
Remote Similarity	0.6852	NPC35731
Remote Similarity	0.6848	NPC106944
Remote Similarity	0.6848	NPC474650
Remote Similarity	0.6845	NPC473378
Remote Similarity	0.6845	NPC473407
Remote Similarity	0.6836	NPC54125
Remote Similarity	0.6836	NPC89199
Remote Similarity	0.6835	NPC118787
Remote Similarity	0.6835	NPC163332
Remote Similarity	0.6835	NPC41706
Remote Similarity	0.6835	NPC147821
Remote Similarity	0.6835	NPC183181
Remote Similarity	0.6835	NPC319625
Remote Similarity	0.6835	NPC111247
Remote Similarity	0.6835	NPC292056
Remote Similarity	0.6832	NPC201587
Remote Similarity	0.6832	NPC253105
Remote Similarity	0.6831	NPC314656
Remote Similarity	0.6829	NPC138738
Remote Similarity	0.6829	NPC470413
Remote Similarity	0.6829	NPC36434
Remote Similarity	0.6826	NPC247298
Remote Similarity	0.6826	NPC113680
Remote Similarity	0.6826	NPC278961
Remote Similarity	0.6813	NPC469612
Remote Similarity	0.6813	NPC469614
Remote Similarity	0.6807	NPC257095
Remote Similarity	0.6807	NPC106183
Remote Similarity	0.6807	NPC273932
Remote Similarity	0.6807	NPC89686
Remote Similarity	0.6802	NPC275027
Remote Similarity	0.6792	NPC470084
Remote Similarity	0.679	NPC294166
Remote Similarity	0.679	NPC115022
Remote Similarity	0.6788	NPC298821
Remote Similarity	0.6784	NPC476742
Remote Similarity	0.6776	NPC314025
Remote Similarity	0.6772	NPC178284
Remote Similarity	0.6772	NPC191037
Remote Similarity	0.6772	NPC58607
Remote Similarity	0.677	NPC307123
Remote Similarity	0.677	NPC247018
Remote Similarity	0.677	NPC274732
Remote Similarity	0.677	NPC97870
Remote Similarity	0.6768	NPC231163
Remote Similarity	0.6768	NPC318591
Remote Similarity	0.6768	NPC469383
Remote Similarity	0.676	NPC304846
Remote Similarity	0.6753	NPC263835
Remote Similarity	0.675	NPC3439
Remote Similarity	0.675	NPC218856
Remote Similarity	0.675	NPC202582
Remote Similarity	0.675	NPC210623
Remote Similarity	0.675	NPC218003
Remote Similarity	0.675	NPC285339
Remote Similarity	0.675	NPC222004
Remote Similarity	0.675	NPC190629
Remote Similarity	0.675	NPC273295
Remote Similarity	0.675	NPC226788
Remote Similarity	0.675	NPC470258
Remote Similarity	0.675	NPC475875
Remote Similarity	0.6748	NPC476411
Remote Similarity	0.6746	NPC34927
Remote Similarity	0.6746	NPC476382
Remote Similarity	0.6746	NPC252292
Remote Similarity	0.6746	NPC100998
Remote Similarity	0.6746	NPC34587
Remote Similarity	0.6744	NPC476741
Remote Similarity	0.674	NPC477115
Remote Similarity	0.6739	NPC475794
Remote Similarity	0.6739	NPC314213
Remote Similarity	0.6731	NPC476142
Remote Similarity	0.6731	NPC71090
Remote Similarity	0.673	NPC118533
Remote Similarity	0.673	NPC153990
Remote Similarity	0.673	NPC165045
Remote Similarity	0.6728	NPC285078
Remote Similarity	0.6728	NPC85799
Remote Similarity	0.6728	NPC303422
Remote Similarity	0.6728	NPC35932
Remote Similarity	0.6728	NPC160991
Remote Similarity	0.6728	NPC254275
Remote Similarity	0.6728	NPC7903
Remote Similarity	0.6728	NPC184447

Drug Structure

NPD7089 OpenBabel08211711362D 55 58 0 0 1 0 0 0 0 0999 V2000 -7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 42 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 11 1 1 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 12 1 1 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 19 29 1 1 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 30 1 1 0 0 0 21 33 1 1 0 0 0 22 34 1 1 0 0 0 23 27 1 0 0 0 0 23 35 1 6 0 0 0 24 28 1 0 0 0 0 24 45 1 6 0 0 0 25 29 2 3 0 0 0 25 36 1 0 0 0 0 26 30 2 3 0 0 0 26 37 1 0 0 0 0 27 43 1 0 0 0 0 27 46 1 1 0 0 0 28 44 1 0 0 0 0 28 46 1 1 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 34 51 1 0 0 0 0 35 52 1 0 0 0 0 36 53 1 0 0 0 0 37 54 1 0 0 0 0 38 47 1 0 0 0 0 38 55 1 0 0 0 0 39 47 2 0 0 0 0 40 47 2 0 0 0 0 45 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007026
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	73729035
ChEBI
CAS Number

Drug Properties

Molecular Weight	704.16
ALogP	-3.1348
MLogP	2.45
XLogP	-1.352
HDA	15
HBD	8
Rotatable Bonds	22
TPSA	300.53
RO5 Violation	3