NPASS drugs

Drug Information

Drug ID:	NPD3202
Drug Name:
Molecular Formula:	C18H36N4O11
Canonical SMILES:	[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI:	InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1
Standard InCHIKey:	SBUJHOSQTJFQJX-NOAMYHISSA-R
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3202

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	113
0.1-0.2	5294
0.2-0.3	17316
0.3-0.4	6282
0.4-0.5	1517
0.5-0.6	290
0.6-0.7	42
0.7-0.8	19
0.8-0.85	0
0.85-0.9	4
0.9-0.95	5
0.95-1	8

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
High Similarity	1.0	NPC314007
High Similarity	1.0	NPC477060
High Similarity	1.0	NPC123746
High Similarity	1.0	NPC314408
High Similarity	1.0	NPC43850
High Similarity	0.9759	NPC176381
High Similarity	0.9759	NPC195969
High Similarity	0.9518	NPC214376
High Similarity	0.9419	NPC315334
High Similarity	0.9398	NPC313552
High Similarity	0.9383	NPC263058
High Similarity	0.9259	NPC315969
High Similarity	0.9205	NPC330590
High Similarity	0.8804	NPC315036
High Similarity	0.878	NPC318258
High Similarity	0.8602	NPC56298
High Similarity	0.8602	NPC471628
Intermediate Similarity	0.7778	NPC221148
Intermediate Similarity	0.767	NPC57436
Intermediate Similarity	0.767	NPC121479
Intermediate Similarity	0.7609	NPC470282
Intermediate Similarity	0.7586	NPC316807
Intermediate Similarity	0.7531	NPC291650
Intermediate Similarity	0.7531	NPC322801
Intermediate Similarity	0.7531	NPC129100
Intermediate Similarity	0.75	NPC70574
Intermediate Similarity	0.75	NPC306838
Intermediate Similarity	0.7453	NPC241597
Intermediate Similarity	0.7386	NPC98750
Intermediate Similarity	0.7333	NPC36927
Intermediate Similarity	0.7333	NPC271772
Intermediate Similarity	0.7113	NPC328646
Intermediate Similarity	0.7111	NPC83248
Intermediate Similarity	0.7111	NPC100204
Intermediate Similarity	0.7065	NPC165119
Intermediate Similarity	0.7033	NPC471420
Remote Similarity	0.693	NPC94319
Remote Similarity	0.6915	NPC253975
Remote Similarity	0.6915	NPC192025
Remote Similarity	0.6915	NPC125253
Remote Similarity	0.6842	NPC83839
Remote Similarity	0.6813	NPC150557
Remote Similarity	0.6804	NPC470284
Remote Similarity	0.6667	NPC327753
Remote Similarity	0.6667	NPC327486
Remote Similarity	0.6667	NPC223174
Remote Similarity	0.6574	NPC317534
Remote Similarity	0.6471	NPC470283
Remote Similarity	0.6436	NPC208537
Remote Similarity	0.6436	NPC270005
Remote Similarity	0.6404	NPC313813
Remote Similarity	0.6356	NPC20035
Remote Similarity	0.6344	NPC314772
Remote Similarity	0.6344	NPC314968
Remote Similarity	0.6265	NPC317023
Remote Similarity	0.6262	NPC188453
Remote Similarity	0.6262	NPC42320
Remote Similarity	0.6224	NPC476523
Remote Similarity	0.6145	NPC472025
Remote Similarity	0.6129	NPC244539
Remote Similarity	0.6126	NPC59589
Remote Similarity	0.6071	NPC290179
Remote Similarity	0.6071	NPC34877
Remote Similarity	0.6064	NPC313762
Remote Similarity	0.6049	NPC242073
Remote Similarity	0.6049	NPC269166
Remote Similarity	0.6049	NPC165198
Remote Similarity	0.6049	NPC107914
Remote Similarity	0.6049	NPC246558
Remote Similarity	0.6049	NPC89145
Remote Similarity	0.6049	NPC67660
Remote Similarity	0.6049	NPC145112
Remote Similarity	0.6049	NPC58629
Remote Similarity	0.6049	NPC157514
Remote Similarity	0.6	NPC314413
Remote Similarity	0.6	NPC239705
Remote Similarity	0.6	NPC314306
Remote Similarity	0.6	NPC314398
Remote Similarity	0.5984	NPC68327
Remote Similarity	0.5976	NPC303727
Remote Similarity	0.5946	NPC92874
Remote Similarity	0.5946	NPC62845
Remote Similarity	0.5946	NPC166242
Remote Similarity	0.5946	NPC189854
Remote Similarity	0.5946	NPC322449
Remote Similarity	0.593	NPC477755
Remote Similarity	0.593	NPC477753
Remote Similarity	0.593	NPC477757
Remote Similarity	0.593	NPC477762
Remote Similarity	0.593	NPC477750
Remote Similarity	0.593	NPC477763
Remote Similarity	0.5909	NPC6848
Remote Similarity	0.5893	NPC325900
Remote Similarity	0.5893	NPC10897
Remote Similarity	0.587	NPC476694
Remote Similarity	0.587	NPC476695
Remote Similarity	0.587	NPC476696
Remote Similarity	0.5862	NPC17455
Remote Similarity	0.5843	NPC315980
Remote Similarity	0.582	NPC139857
Remote Similarity	0.581	NPC61894
Remote Similarity	0.581	NPC475603
Remote Similarity	0.5806	NPC474468
Remote Similarity	0.5802	NPC326533
Remote Similarity	0.5752	NPC475918
Remote Similarity	0.5726	NPC75839
Remote Similarity	0.5714	NPC471418
Remote Similarity	0.5682	NPC69669
Remote Similarity	0.5682	NPC218150
Remote Similarity	0.5682	NPC22774
Remote Similarity	0.5682	NPC2432
Remote Similarity	0.5682	NPC306462
Remote Similarity	0.5682	NPC150680
Remote Similarity	0.5667	NPC471760
Remote Similarity	0.5667	NPC12040
Remote Similarity	0.5667	NPC471761
Remote Similarity	0.5667	NPC190418
Remote Similarity	0.5667	NPC76881
Remote Similarity	0.5663	NPC323361
Remote Similarity	0.5663	NPC130683
Remote Similarity	0.5652	NPC67099
Remote Similarity	0.5652	NPC268922
Remote Similarity	0.5652	NPC250619
Remote Similarity	0.5647	NPC148424
Remote Similarity	0.5647	NPC8979
Remote Similarity	0.5632	NPC143326
Remote Similarity	0.561	NPC23134
Remote Similarity	0.561	NPC233726
Remote Similarity	0.561	NPC124963
Remote Similarity	0.5604	NPC477752
Remote Similarity	0.5604	NPC477756
Remote Similarity	0.5604	NPC477764
Remote Similarity	0.5604	NPC477751

Drug Structure

NPD3202 OpenBabel08211702562D 52 54 0 0 1 0 0 0 0 0999 V2000 1.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -5.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8660 -5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4641 -6.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3301 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3301 -5.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4641 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5981 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1340 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8660 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5981 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7321 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7321 -6.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7321 -6.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.1962 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3301 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -5.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 -6.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -5.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6962 -3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0622 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 -4.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0622 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 19 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 1 0 0 0 5 16 1 0 0 0 0 5 21 1 1 0 0 0 6 2 1 6 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 7 3 1 6 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 6 0 0 0 9 24 1 1 0 0 0 10 12 1 0 0 0 0 10 25 1 1 0 0 0 11 17 1 0 0 0 0 11 26 1 1 0 0 0 12 13 1 0 0 0 0 12 27 1 6 0 0 0 13 18 1 0 0 0 0 13 28 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 1 0 0 0 15 32 1 6 0 0 0 16 33 1 6 0 0 0 17 31 1 0 0 0 0 17 32 1 1 0 0 0 18 30 1 0 0 0 0 18 33 1 1 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M CHG 4 19 1 20 1 21 1 22 1 M END $$$$

External Identifiers

TTD	DAP000406
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25200943
ChEBI
CAS Number

Drug Properties

Molecular Weight	488.27
ALogP	-10.2697
MLogP	1.79
XLogP	-4.637
HDA	11
HBD	11
Rotatable Bonds	17
TPSA	289.09
RO5 Violation	2