NPASS drugs

Drug Information

Drug ID:	NPD3990
Drug Name:	Folitixorin
Molecular Formula:	C20H23N7O6
Canonical SMILES:	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N1CC2N(C1)c1c(O)nc(=N)[nH]c1NC2
Standard InCHI:	InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1
Standard InCHIKey:	QYNUQALWYRSVHF-ABLWVSNPSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3990

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	230
0.1-0.2	1771
0.2-0.3	9665
0.3-0.4	13170
0.4-0.5	3722
0.5-0.6	1966
0.6-0.7	335
0.7-0.8	25
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	5

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	0.9691	NPC14849
High Similarity	0.9689	NPC328611
High Similarity	0.9632	NPC182057
High Similarity	0.9632	NPC147298
High Similarity	0.9632	NPC131450
High Similarity	0.9448	NPC248862
Intermediate Similarity	0.7868	NPC177996
Intermediate Similarity	0.7868	NPC147983
Intermediate Similarity	0.763	NPC84317
Intermediate Similarity	0.7574	NPC478039
Intermediate Similarity	0.7551	NPC471155
Intermediate Similarity	0.7543	NPC154478
Intermediate Similarity	0.7513	NPC270241
Intermediate Similarity	0.75	NPC225400
Intermediate Similarity	0.7462	NPC470786
Intermediate Similarity	0.7462	NPC472538
Intermediate Similarity	0.7371	NPC106118
Intermediate Similarity	0.7329	NPC322433
Intermediate Similarity	0.7306	NPC472540
Intermediate Similarity	0.7306	NPC470787
Intermediate Similarity	0.7306	NPC472539
Intermediate Similarity	0.7268	NPC472542
Intermediate Similarity	0.7268	NPC472541
Intermediate Similarity	0.7179	NPC471199
Intermediate Similarity	0.7164	NPC285192
Intermediate Similarity	0.7136	NPC295548
Intermediate Similarity	0.7127	NPC113056
Intermediate Similarity	0.7127	NPC138293
Intermediate Similarity	0.7033	NPC189116
Intermediate Similarity	0.7019	NPC248601
Intermediate Similarity	0.7017	NPC68650
Remote Similarity	0.6971	NPC471197
Remote Similarity	0.6938	NPC471198
Remote Similarity	0.6927	NPC307396
Remote Similarity	0.6923	NPC276430
Remote Similarity	0.691	NPC314223
Remote Similarity	0.6879	NPC471164
Remote Similarity	0.6872	NPC117032
Remote Similarity	0.6854	NPC473329
Remote Similarity	0.6824	NPC162417
Remote Similarity	0.6824	NPC316104
Remote Similarity	0.6786	NPC471195
Remote Similarity	0.6786	NPC471196
Remote Similarity	0.6782	NPC2823
Remote Similarity	0.6782	NPC43477
Remote Similarity	0.6772	NPC470548
Remote Similarity	0.6769	NPC473815
Remote Similarity	0.6761	NPC314186
Remote Similarity	0.6755	NPC292265
Remote Similarity	0.6755	NPC355
Remote Similarity	0.6743	NPC472241
Remote Similarity	0.674	NPC295021
Remote Similarity	0.6737	NPC475607
Remote Similarity	0.6724	NPC242933
Remote Similarity	0.6723	NPC472242
Remote Similarity	0.6723	NPC311658
Remote Similarity	0.672	NPC471130
Remote Similarity	0.6719	NPC475685
Remote Similarity	0.6705	NPC287358
Remote Similarity	0.6705	NPC122553
Remote Similarity	0.6703	NPC88970
Remote Similarity	0.6702	NPC474081
Remote Similarity	0.6701	NPC471742
Remote Similarity	0.67	NPC471944
Remote Similarity	0.6699	NPC471194
Remote Similarity	0.6699	NPC471193
Remote Similarity	0.6686	NPC472245
Remote Similarity	0.6685	NPC324445
Remote Similarity	0.6684	NPC475594
Remote Similarity	0.6667	NPC474041
Remote Similarity	0.6667	NPC475761
Remote Similarity	0.6667	NPC475094
Remote Similarity	0.6651	NPC15384
Remote Similarity	0.6651	NPC72956
Remote Similarity	0.6651	NPC244425
Remote Similarity	0.665	NPC471191
Remote Similarity	0.6649	NPC27904
Remote Similarity	0.663	NPC104345
Remote Similarity	0.6629	NPC207554
Remote Similarity	0.6629	NPC472243
Remote Similarity	0.6627	NPC150863
Remote Similarity	0.6619	NPC153980
Remote Similarity	0.6619	NPC6865
Remote Similarity	0.6611	NPC300596
Remote Similarity	0.6611	NPC237649
Remote Similarity	0.6608	NPC207428
Remote Similarity	0.6595	NPC276085
Remote Similarity	0.6595	NPC36495
Remote Similarity	0.6588	NPC194562
Remote Similarity	0.6564	NPC470317
Remote Similarity	0.6548	NPC470343
Remote Similarity	0.6548	NPC472244
Remote Similarity	0.6546	NPC91179
Remote Similarity	0.6545	NPC285622
Remote Similarity	0.6545	NPC177261
Remote Similarity	0.6541	NPC222029
Remote Similarity	0.6526	NPC471192
Remote Similarity	0.6522	NPC473376
Remote Similarity	0.6508	NPC182131
Remote Similarity	0.6491	NPC280807
Remote Similarity	0.6491	NPC314431
Remote Similarity	0.648	NPC136002
Remote Similarity	0.6477	NPC83214
Remote Similarity	0.6477	NPC469560
Remote Similarity	0.6467	NPC469903
Remote Similarity	0.6455	NPC471124
Remote Similarity	0.6453	NPC314098
Remote Similarity	0.6452	NPC24617
Remote Similarity	0.6452	NPC123241
Remote Similarity	0.645	NPC313293
Remote Similarity	0.6447	NPC228835
Remote Similarity	0.644	NPC472118
Remote Similarity	0.6421	NPC279527
Remote Similarity	0.6421	NPC214960
Remote Similarity	0.642	NPC132636
Remote Similarity	0.6417	NPC471122
Remote Similarity	0.6417	NPC469902
Remote Similarity	0.6417	NPC114806
Remote Similarity	0.6414	NPC133003
Remote Similarity	0.6413	NPC285381
Remote Similarity	0.6406	NPC272174
Remote Similarity	0.6406	NPC318183
Remote Similarity	0.64	NPC300299
Remote Similarity	0.6387	NPC66490
Remote Similarity	0.6373	NPC242269
Remote Similarity	0.6364	NPC97584
Remote Similarity	0.635	NPC17059
Remote Similarity	0.6349	NPC293458
Remote Similarity	0.6346	NPC471436
Remote Similarity	0.6343	NPC253476
Remote Similarity	0.6333	NPC478040
Remote Similarity	0.6332	NPC235194
Remote Similarity	0.6332	NPC316141
Remote Similarity	0.6331	NPC254698
Remote Similarity	0.633	NPC469901
Remote Similarity	0.6327	NPC11126
Remote Similarity	0.6325	NPC220698
Remote Similarity	0.6324	NPC473002
Remote Similarity	0.6313	NPC470301
Remote Similarity	0.6313	NPC471574
Remote Similarity	0.631	NPC324850
Remote Similarity	0.6302	NPC473000
Remote Similarity	0.6302	NPC469904
Remote Similarity	0.6301	NPC474896
Remote Similarity	0.63	NPC135601
Remote Similarity	0.63	NPC17273
Remote Similarity	0.63	NPC141612
Remote Similarity	0.6296	NPC472102
Remote Similarity	0.6296	NPC474058
Remote Similarity	0.6296	NPC309531
Remote Similarity	0.6293	NPC472293
Remote Similarity	0.6287	NPC128582
Remote Similarity	0.6284	NPC254798
Remote Similarity	0.6281	NPC21429
Remote Similarity	0.6279	NPC54744
Remote Similarity	0.6279	NPC471741
Remote Similarity	0.6277	NPC61013
Remote Similarity	0.6276	NPC15573
Remote Similarity	0.6276	NPC183662
Remote Similarity	0.6276	NPC186669
Remote Similarity	0.6276	NPC217372
Remote Similarity	0.6274	NPC71238
Remote Similarity	0.6273	NPC31097
Remote Similarity	0.627	NPC154602
Remote Similarity	0.627	NPC66936
Remote Similarity	0.6267	NPC89987
Remote Similarity	0.6263	NPC472117
Remote Similarity	0.6263	NPC476231
Remote Similarity	0.6263	NPC184932
Remote Similarity	0.6263	NPC472861
Remote Similarity	0.6256	NPC92803
Remote Similarity	0.625	NPC472115
Remote Similarity	0.625	NPC472114
Remote Similarity	0.6244	NPC99043
Remote Similarity	0.6244	NPC218594
Remote Similarity	0.6244	NPC219336
Remote Similarity	0.6244	NPC202812
Remote Similarity	0.6243	NPC193410
Remote Similarity	0.6243	NPC473003
Remote Similarity	0.6238	NPC18890
Remote Similarity	0.6238	NPC316405
Remote Similarity	0.6231	NPC470205
Remote Similarity	0.6229	NPC476687
Remote Similarity	0.6229	NPC476689
Remote Similarity	0.6229	NPC476685
Remote Similarity	0.6225	NPC472292
Remote Similarity	0.6222	NPC301760
Remote Similarity	0.6218	NPC129486
Remote Similarity	0.6218	NPC167724
Remote Similarity	0.6218	NPC223595
Remote Similarity	0.6218	NPC224970
Remote Similarity	0.6211	NPC248117
Remote Similarity	0.6207	NPC473298
Remote Similarity	0.6205	NPC315276
Remote Similarity	0.6205	NPC475532
Remote Similarity	0.6205	NPC285926
Remote Similarity	0.6205	NPC14672
Remote Similarity	0.6202	NPC472296
Remote Similarity	0.6202	NPC472297
Remote Similarity	0.6201	NPC319645

Drug Structure

NPD3990 OpenBabel08211704332D 40 43 0 0 1 0 0 0 0 0999 V2000 5.7709 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2709 -4.2321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7709 -5.0981 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 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2709 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7709 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 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 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7709 -3.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -4.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -5.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7709 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2709 -5.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7709 -5.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7709 -3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -5.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2709 -4.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 2 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 17 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 5 1 6 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 14 28 2 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 23 1 0 0 0 0 17 30 2 0 0 0 0 18 25 2 0 0 0 0 18 31 1 0 0 0 0 19 32 2 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 29 38 1 0 0 0 0 31 39 1 0 0 0 0 33 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003601; DIB004511
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	108194
ChEBI
CAS Number

Drug Properties

Molecular Weight	457.17
ALogP	-2.5961
MLogP	2.23
XLogP	1.295
HDA	13
HBD	7
Rotatable Bonds	11
TPSA	190.68
RO5 Violation	2