NPASS drugs

Drug Information

Drug ID:	NPD4816
Drug Name:
Molecular Formula:	C21H36N4O8
Canonical SMILES:	CCCCCCCC(=O)OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1N=C(O)C)NC(=N)N)C(=O)O)OC)O
Standard InCHI:	InChI=1S/C21H36N4O8/c1-4-5-6-7-8-9-16(28)32-11-14(27)18(31-3)19-17(24-12(2)26)13(25-21(22)23)10-15(33-19)20(29)30/h10,13-14,17-19,27H,4-9,11H2,1-3H3,(H,24,26)(H,29,30)(H4,22,23,25)/t13-,14+,17+,18+,19+/m0/s1
Standard InCHIKey:	UKTIJASCFRNWCB-RMIBSVFLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4816

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	78
0.1-0.2	581
0.2-0.3	6038
0.3-0.4	17826
0.4-0.5	5595
0.5-0.6	716
0.6-0.7	56
0.7-0.8	0
0.8-0.85	0
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
Remote Similarity	0.6741	NPC245534
Remote Similarity	0.6667	NPC298484
Remote Similarity	0.6667	NPC469895
Remote Similarity	0.6547	NPC471263
Remote Similarity	0.6528	NPC471256
Remote Similarity	0.6497	NPC319334
Remote Similarity	0.6497	NPC317377
Remote Similarity	0.6497	NPC327517
Remote Similarity	0.6497	NPC321485
Remote Similarity	0.6497	NPC322372
Remote Similarity	0.6484	NPC74035
Remote Similarity	0.6471	NPC471261
Remote Similarity	0.6458	NPC318142
Remote Similarity	0.6449	NPC273185
Remote Similarity	0.6418	NPC259586
Remote Similarity	0.637	NPC222481
Remote Similarity	0.637	NPC470621
Remote Similarity	0.6364	NPC39290
Remote Similarity	0.6364	NPC159369
Remote Similarity	0.6331	NPC471262
Remote Similarity	0.6316	NPC147238
Remote Similarity	0.626	NPC467022
Remote Similarity	0.6242	NPC25025
Remote Similarity	0.6209	NPC477519
Remote Similarity	0.6187	NPC314482
Remote Similarity	0.6184	NPC142761
Remote Similarity	0.6183	NPC475918
Remote Similarity	0.6183	NPC471259
Remote Similarity	0.6176	NPC469423
Remote Similarity	0.6149	NPC477400
Remote Similarity	0.6143	NPC314293
Remote Similarity	0.6131	NPC7905
Remote Similarity	0.6131	NPC315652
Remote Similarity	0.6107	NPC322449
Remote Similarity	0.6107	NPC92874
Remote Similarity	0.6107	NPC62845
Remote Similarity	0.6107	NPC189854
Remote Similarity	0.6107	NPC166242
Remote Similarity	0.6096	NPC261730
Remote Similarity	0.6071	NPC473808
Remote Similarity	0.6069	NPC313962
Remote Similarity	0.6063	NPC175614
Remote Similarity	0.6061	NPC10897
Remote Similarity	0.6061	NPC325900
Remote Similarity	0.6058	NPC472536
Remote Similarity	0.6058	NPC103391
Remote Similarity	0.6056	NPC325750
Remote Similarity	0.6056	NPC471255
Remote Similarity	0.6053	NPC477401
Remote Similarity	0.6053	NPC477399
Remote Similarity	0.6042	NPC473249
Remote Similarity	0.6031	NPC314413
Remote Similarity	0.6031	NPC314398
Remote Similarity	0.6031	NPC239705
Remote Similarity	0.6016	NPC292345
Remote Similarity	0.6014	NPC313813
Remote Similarity	0.5986	NPC161644
Remote Similarity	0.5985	NPC5485
Remote Similarity	0.5983	NPC474833
Remote Similarity	0.5969	NPC315170
Remote Similarity	0.5959	NPC469387
Remote Similarity	0.5954	NPC471258
Remote Similarity	0.5942	NPC471645
Remote Similarity	0.594	NPC154601
Remote Similarity	0.594	NPC201128
Remote Similarity	0.5938	NPC471257
Remote Similarity	0.5903	NPC36254
Remote Similarity	0.5867	NPC239252
Remote Similarity	0.5867	NPC473703
Remote Similarity	0.5864	NPC477398
Remote Similarity	0.5862	NPC315058
Remote Similarity	0.5857	NPC271621
Remote Similarity	0.5857	NPC27413
Remote Similarity	0.5857	NPC6531
Remote Similarity	0.5857	NPC59751
Remote Similarity	0.5854	NPC62104
Remote Similarity	0.5854	NPC1390
Remote Similarity	0.585	NPC97861
Remote Similarity	0.5839	NPC314361
Remote Similarity	0.5823	NPC130714
Remote Similarity	0.5816	NPC296361
Remote Similarity	0.5816	NPC235625
Remote Similarity	0.5786	NPC30196
Remote Similarity	0.5782	NPC329919
Remote Similarity	0.5782	NPC477793
Remote Similarity	0.5782	NPC260270
Remote Similarity	0.5778	NPC251330
Remote Similarity	0.5772	NPC120335
Remote Similarity	0.5766	NPC251122
Remote Similarity	0.5758	NPC42320
Remote Similarity	0.5758	NPC188453
Remote Similarity	0.5743	NPC311244
Remote Similarity	0.5743	NPC324722
Remote Similarity	0.5743	NPC198644
Remote Similarity	0.5734	NPC11379
Remote Similarity	0.5732	NPC316244
Remote Similarity	0.5725	NPC476875
Remote Similarity	0.5714	NPC145149
Remote Similarity	0.5714	NPC5719
Remote Similarity	0.5714	NPC22883
Remote Similarity	0.5714	NPC217804
Remote Similarity	0.5714	NPC210377
Remote Similarity	0.5704	NPC271269
Remote Similarity	0.5703	NPC216278
Remote Similarity	0.5697	NPC297145
Remote Similarity	0.5697	NPC197743
Remote Similarity	0.5694	NPC315915
Remote Similarity	0.5694	NPC315188
Remote Similarity	0.5685	NPC204639
Remote Similarity	0.5672	NPC471260
Remote Similarity	0.5656	NPC477487
Remote Similarity	0.5656	NPC474312
Remote Similarity	0.5647	NPC63040
Remote Similarity	0.5643	NPC241597
Remote Similarity	0.5635	NPC240130
Remote Similarity	0.5635	NPC61332
Remote Similarity	0.563	NPC477000
Remote Similarity	0.563	NPC477001
Remote Similarity	0.5616	NPC315783
Remote Similarity	0.5613	NPC473955
Remote Similarity	0.5612	NPC29501
Remote Similarity	0.5612	NPC181510
Remote Similarity	0.5612	NPC168758
Remote Similarity	0.5612	NPC47857
Remote Similarity	0.5611	NPC94862
Remote Similarity	0.5605	NPC247776
Remote Similarity	0.5605	NPC309450
Remote Similarity	0.5605	NPC475266
Remote Similarity	0.5605	NPC71866
Remote Similarity	0.5605	NPC475278
Remote Similarity	0.5605	NPC470886
Remote Similarity	0.5605	NPC304299

Drug Structure

NPD4816 OpenBabel08211705272D 40 40 0 0 1 0 0 0 0 0999 V2000 -4.2245 9.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 8.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 7.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 7.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 6.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 5.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 4.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -0.9756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6898 1.9512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 4.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8449 1.4634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8449 0.4878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8449 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 -2.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -2.9268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -2.9268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 0.4878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 -1.4634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 1.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 4.8780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 3.4146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 -2.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -3.9024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 -2.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -0.9756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9143 -0.4878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 1.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 12 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 32 1 0 0 0 0 12 24 2 3 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 6 0 0 0 14 11 1 6 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 28 2 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 1 0 0 0 18 31 1 1 0 0 0 19 18 1 6 0 0 0 19 33 1 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 30 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000297
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9847629
ChEBI
CAS Number

Drug Properties

Molecular Weight	472.25
ALogP	-3.2237
MLogP	2.45
XLogP	2.299
HDA	12
HBD	6
Rotatable Bonds	23
TPSA	196.78
RO5 Violation	3