NPASS drugs

Drug Information

Drug ID:	NPD5317
Drug Name:
Molecular Formula:	C22H32N4O14P2
Canonical SMILES:	[O-]C(=O)CN(Cc1c(cnc(c1[O-])C)COP(=O)(O)O)CCN(Cc1c(cnc(c1O)C)COP(=O)(O)O)CC(=O)[O-]
Standard InCHI:	InChI=1S/C22H32N4O14P2/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38)/p-3
Standard InCHIKey:	SQKUFYLUXROIFM-UHFFFAOYSA-K
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5317

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	211
0.1-0.2	2516
0.2-0.3	10038
0.3-0.4	12086
0.4-0.5	3517
0.5-0.6	1908
0.6-0.7	588
0.7-0.8	16
0.8-0.85	8
0.85-0.9	2
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
High Similarity	0.8765	NPC211187
High Similarity	0.8671	NPC256828
Intermediate Similarity	0.8304	NPC63562
Intermediate Similarity	0.8218	NPC63338
Intermediate Similarity	0.8218	NPC322976
Intermediate Similarity	0.8218	NPC324203
Intermediate Similarity	0.8208	NPC132680
Intermediate Similarity	0.8208	NPC269919
Intermediate Similarity	0.8162	NPC36498
Intermediate Similarity	0.8023	NPC263439
Intermediate Similarity	0.7742	NPC52831
Intermediate Similarity	0.7742	NPC325705
Intermediate Similarity	0.7562	NPC316403
Intermediate Similarity	0.75	NPC313804
Intermediate Similarity	0.75	NPC315804
Intermediate Similarity	0.7368	NPC314270
Intermediate Similarity	0.7256	NPC186351
Intermediate Similarity	0.7204	NPC471178
Intermediate Similarity	0.7071	NPC3715
Intermediate Similarity	0.7056	NPC220523
Intermediate Similarity	0.7043	NPC25899
Intermediate Similarity	0.7039	NPC472259
Intermediate Similarity	0.7018	NPC244536
Intermediate Similarity	0.7005	NPC471177
Intermediate Similarity	0.7005	NPC59779
Intermediate Similarity	0.7005	NPC124542
Remote Similarity	0.699	NPC207851
Remote Similarity	0.6974	NPC219963
Remote Similarity	0.6963	NPC252590
Remote Similarity	0.6932	NPC29702
Remote Similarity	0.6932	NPC328029
Remote Similarity	0.6915	NPC48192
Remote Similarity	0.6911	NPC314940
Remote Similarity	0.6911	NPC473764
Remote Similarity	0.6904	NPC320394
Remote Similarity	0.6888	NPC266551
Remote Similarity	0.6888	NPC161887
Remote Similarity	0.6878	NPC476167
Remote Similarity	0.6875	NPC253810
Remote Similarity	0.6872	NPC5145
Remote Similarity	0.6869	NPC477110
Remote Similarity	0.6859	NPC319456
Remote Similarity	0.685	NPC75544
Remote Similarity	0.6829	NPC192315
Remote Similarity	0.6818	NPC319232
Remote Similarity	0.6818	NPC24370
Remote Similarity	0.6811	NPC153769
Remote Similarity	0.6798	NPC106937
Remote Similarity	0.6798	NPC226202
Remote Similarity	0.6796	NPC123395
Remote Similarity	0.6789	NPC97367
Remote Similarity	0.6788	NPC273532
Remote Similarity	0.6777	NPC477111
Remote Similarity	0.6769	NPC150048
Remote Similarity	0.6769	NPC203754
Remote Similarity	0.676	NPC471596
Remote Similarity	0.6758	NPC471598
Remote Similarity	0.6755	NPC116573
Remote Similarity	0.6746	NPC200836
Remote Similarity	0.6734	NPC284559
Remote Similarity	0.6722	NPC280853
Remote Similarity	0.672	NPC84508
Remote Similarity	0.6719	NPC41717
Remote Similarity	0.6713	NPC470799
Remote Similarity	0.6713	NPC8022
Remote Similarity	0.6703	NPC470394
Remote Similarity	0.6703	NPC470404
Remote Similarity	0.6703	NPC470403
Remote Similarity	0.6702	NPC473057
Remote Similarity	0.6701	NPC302647
Remote Similarity	0.6699	NPC211813
Remote Similarity	0.6699	NPC156704
Remote Similarity	0.6699	NPC470678
Remote Similarity	0.6699	NPC57398
Remote Similarity	0.6696	NPC316224
Remote Similarity	0.6685	NPC245657
Remote Similarity	0.6685	NPC285016
Remote Similarity	0.6684	NPC44161
Remote Similarity	0.6667	NPC314573
Remote Similarity	0.6667	NPC53144
Remote Similarity	0.6637	NPC323752
Remote Similarity	0.6637	NPC220852
Remote Similarity	0.6635	NPC118832
Remote Similarity	0.6635	NPC470500
Remote Similarity	0.6635	NPC165349
Remote Similarity	0.6635	NPC329708
Remote Similarity	0.6635	NPC47059
Remote Similarity	0.6635	NPC475070
Remote Similarity	0.6635	NPC274291
Remote Similarity	0.6635	NPC12944
Remote Similarity	0.6635	NPC264166
Remote Similarity	0.6635	NPC25442
Remote Similarity	0.6634	NPC329541
Remote Similarity	0.6632	NPC108469
Remote Similarity	0.6631	NPC284348
Remote Similarity	0.663	NPC470395
Remote Similarity	0.6622	NPC476451
Remote Similarity	0.6618	NPC267928
Remote Similarity	0.6617	NPC20249
Remote Similarity	0.6617	NPC295158
Remote Similarity	0.6615	NPC249614
Remote Similarity	0.661	NPC174421
Remote Similarity	0.6608	NPC182222
Remote Similarity	0.6606	NPC478141
Remote Similarity	0.6604	NPC477113
Remote Similarity	0.6603	NPC249040
Remote Similarity	0.6602	NPC93390
Remote Similarity	0.6599	NPC194724
Remote Similarity	0.6595	NPC161292
Remote Similarity	0.6593	NPC318935
Remote Similarity	0.6588	NPC475774
Remote Similarity	0.6588	NPC476098
Remote Similarity	0.6587	NPC472284
Remote Similarity	0.6575	NPC471594
Remote Similarity	0.6574	NPC26679
Remote Similarity	0.6574	NPC202605
Remote Similarity	0.6574	NPC112206
Remote Similarity	0.6573	NPC156044
Remote Similarity	0.6565	NPC477861
Remote Similarity	0.6561	NPC473317
Remote Similarity	0.656	NPC476161
Remote Similarity	0.6559	NPC257142
Remote Similarity	0.6554	NPC315320
Remote Similarity	0.655	NPC28945
Remote Similarity	0.655	NPC285343
Remote Similarity	0.6549	NPC300114
Remote Similarity	0.6548	NPC469938
Remote Similarity	0.6544	NPC317752
Remote Similarity	0.6542	NPC287208
Remote Similarity	0.654	NPC328596
Remote Similarity	0.654	NPC328318
Remote Similarity	0.6538	NPC78767
Remote Similarity	0.6538	NPC473814
Remote Similarity	0.6535	NPC241025
Remote Similarity	0.6535	NPC311282
Remote Similarity	0.6531	NPC158129
Remote Similarity	0.6531	NPC14651
Remote Similarity	0.6531	NPC121658
Remote Similarity	0.653	NPC304926
Remote Similarity	0.653	NPC476041
Remote Similarity	0.653	NPC473513
Remote Similarity	0.6524	NPC45459
Remote Similarity	0.6524	NPC315491
Remote Similarity	0.6522	NPC20593
Remote Similarity	0.652	NPC472289
Remote Similarity	0.652	NPC182814
Remote Similarity	0.6518	NPC103687
Remote Similarity	0.6518	NPC132631
Remote Similarity	0.6514	NPC237740
Remote Similarity	0.6512	NPC469589
Remote Similarity	0.6509	NPC473312
Remote Similarity	0.6507	NPC59033
Remote Similarity	0.6507	NPC212213
Remote Similarity	0.6504	NPC326363
Remote Similarity	0.6502	NPC171171
Remote Similarity	0.65	NPC478032
Remote Similarity	0.6498	NPC318299
Remote Similarity	0.6497	NPC477976
Remote Similarity	0.6492	NPC138018
Remote Similarity	0.6489	NPC107160
Remote Similarity	0.6488	NPC144381
Remote Similarity	0.6486	NPC471323
Remote Similarity	0.6481	NPC85273
Remote Similarity	0.648	NPC476518
Remote Similarity	0.6477	NPC79911
Remote Similarity	0.6477	NPC212125
Remote Similarity	0.6476	NPC313421
Remote Similarity	0.6476	NPC476582
Remote Similarity	0.6476	NPC103361
Remote Similarity	0.6476	NPC476578
Remote Similarity	0.6476	NPC4071
Remote Similarity	0.6473	NPC125597
Remote Similarity	0.6471	NPC46580
Remote Similarity	0.6471	NPC213530
Remote Similarity	0.6471	NPC193267
Remote Similarity	0.6468	NPC476287
Remote Similarity	0.6468	NPC250448
Remote Similarity	0.6465	NPC18348
Remote Similarity	0.6463	NPC325976
Remote Similarity	0.646	NPC314954
Remote Similarity	0.6459	NPC90229
Remote Similarity	0.6459	NPC224928
Remote Similarity	0.6459	NPC329024
Remote Similarity	0.6456	NPC127647
Remote Similarity	0.6453	NPC314002
Remote Similarity	0.6453	NPC62510
Remote Similarity	0.6453	NPC318020
Remote Similarity	0.645	NPC164340
Remote Similarity	0.6449	NPC475841
Remote Similarity	0.6449	NPC472286
Remote Similarity	0.6449	NPC317373
Remote Similarity	0.6449	NPC472287
Remote Similarity	0.6449	NPC474145
Remote Similarity	0.6445	NPC19872
Remote Similarity	0.6445	NPC79223
Remote Similarity	0.6443	NPC476446
Remote Similarity	0.6443	NPC469813
Remote Similarity	0.6443	NPC78375
Remote Similarity	0.6442	NPC135950
Remote Similarity	0.6442	NPC146724

Drug Structure

NPD5317 OpenBabel08211706322D 47 48 0 0 0 0 0 0 0 0999 V2000 -4.3301 0.5000 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 -4.3301 -2.5000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 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 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -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 -6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 -2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -6.0000 0.0000 N 0 0 0 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 -6.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 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 -10.5263 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5263 -5.5000 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 -9.5263 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -5.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 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 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0263 -6.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 15 1 0 0 0 0 5 23 2 0 0 0 0 6 16 1 0 0 0 0 6 24 2 0 0 0 0 7 17 1 0 0 0 0 7 25 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 9 19 1 0 0 0 0 9 25 1 0 0 0 0 10 20 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 13 21 2 0 0 0 0 13 23 1 0 0 0 0 14 22 2 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 32 43 1 0 0 0 0 33 41 1 0 0 0 0 33 44 1 0 0 0 0 34 41 1 0 0 0 0 34 45 1 0 0 0 0 35 41 2 0 0 0 0 36 42 1 0 0 0 0 36 46 1 0 0 0 0 37 42 1 0 0 0 0 37 47 1 0 0 0 0 38 42 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 M CHG 3 28 -1 30 -1 31 -1 M END $$$$

External Identifiers

TTD	DIB008016
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918193
ChEBI
CAS Number

Drug Properties

Molecular Weight	635.12
ALogP	-3.3104
MLogP	1.68
XLogP	-5.954
HDA	16
HBD	5
Rotatable Bonds	27
TPSA	308.95
RO5 Violation	2