NPASS drugs

Drug Information

Drug ID:	NPD3989
Drug Name:	Folitixorin Calcium
Molecular Formula:	C20H23N7O6.Ca
Canonical SMILES:	[O-]C(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N1CC2N(C1)c1c([O-])nc(=N)[nH]c1NC2.[Ca+2]
Standard InCHI:	InChI=1S/C20H23N7O6.Ca/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);/q;+2/p-2/t12?,13-;/m0./s1
Standard InCHIKey:	AKUPTUNGFOADRT-ZEDZUCNESA-L
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3989

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	226
0.1-0.2	1757
0.2-0.3	9846
0.3-0.4	13212
0.4-0.5	3546
0.5-0.6	1937
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	0.963	NPC14849
High Similarity	0.9627	NPC328611
High Similarity	0.9571	NPC131450
High Similarity	0.9571	NPC147298
High Similarity	0.9571	NPC182057
High Similarity	0.9387	NPC248862
Intermediate Similarity	0.7817	NPC147983
Intermediate Similarity	0.7817	NPC177996
Intermediate Similarity	0.7674	NPC84317
Intermediate Similarity	0.7586	NPC154478
Intermediate Similarity	0.7515	NPC478039
Intermediate Similarity	0.75	NPC471155
Intermediate Similarity	0.7462	NPC270241
Intermediate Similarity	0.7449	NPC225400
Intermediate Similarity	0.7411	NPC470786
Intermediate Similarity	0.7411	NPC472538
Intermediate Similarity	0.7409	NPC106118
Intermediate Similarity	0.7375	NPC322433
Intermediate Similarity	0.7254	NPC472539
Intermediate Similarity	0.7254	NPC472540
Intermediate Similarity	0.7254	NPC470787
Intermediate Similarity	0.7216	NPC472542
Intermediate Similarity	0.7216	NPC471199
Intermediate Similarity	0.7216	NPC472541
Intermediate Similarity	0.72	NPC285192
Intermediate Similarity	0.7167	NPC113056
Intermediate Similarity	0.7167	NPC138293
Intermediate Similarity	0.7085	NPC295548
Intermediate Similarity	0.7056	NPC68650
Intermediate Similarity	0.7053	NPC248601
Intermediate Similarity	0.7005	NPC471197
Remote Similarity	0.6978	NPC189116
Remote Similarity	0.6971	NPC471198
Remote Similarity	0.6963	NPC307396
Remote Similarity	0.6959	NPC276430
Remote Similarity	0.6919	NPC471164
Remote Similarity	0.691	NPC117032
Remote Similarity	0.6893	NPC473329
Remote Similarity	0.6864	NPC316104
Remote Similarity	0.6864	NPC162417
Remote Similarity	0.6854	NPC314223
Remote Similarity	0.6821	NPC2823
Remote Similarity	0.6791	NPC355
Remote Similarity	0.6778	NPC295021
Remote Similarity	0.6744	NPC287358
Remote Similarity	0.6744	NPC122553
Remote Similarity	0.6735	NPC471195
Remote Similarity	0.6735	NPC471196
Remote Similarity	0.6731	NPC471193
Remote Similarity	0.6731	NPC471194
Remote Similarity	0.6724	NPC43477
Remote Similarity	0.6723	NPC324445
Remote Similarity	0.672	NPC470548
Remote Similarity	0.6718	NPC473815
Remote Similarity	0.6705	NPC314186
Remote Similarity	0.6702	NPC475094
Remote Similarity	0.6702	NPC292265
Remote Similarity	0.6686	NPC472241
Remote Similarity	0.6684	NPC475607
Remote Similarity	0.6683	NPC471191
Remote Similarity	0.6683	NPC72956
Remote Similarity	0.6682	NPC244425
Remote Similarity	0.6682	NPC15384
Remote Similarity	0.6667	NPC311658
Remote Similarity	0.6667	NPC104345
Remote Similarity	0.6667	NPC207554
Remote Similarity	0.6667	NPC472242
Remote Similarity	0.6667	NPC475685
Remote Similarity	0.6667	NPC471130
Remote Similarity	0.6667	NPC242933
Remote Similarity	0.6651	NPC153980
Remote Similarity	0.6651	NPC6865
Remote Similarity	0.665	NPC471944
Remote Similarity	0.6649	NPC471742
Remote Similarity	0.6649	NPC474081
Remote Similarity	0.6649	NPC88970
Remote Similarity	0.6647	NPC207428
Remote Similarity	0.6632	NPC475594
Remote Similarity	0.663	NPC276085
Remote Similarity	0.6627	NPC472245
Remote Similarity	0.6615	NPC474041
Remote Similarity	0.6615	NPC475761
Remote Similarity	0.6595	NPC27904
Remote Similarity	0.658	NPC91179
Remote Similarity	0.6579	NPC177261
Remote Similarity	0.6579	NPC285622
Remote Similarity	0.6576	NPC222029
Remote Similarity	0.6571	NPC472243
Remote Similarity	0.6568	NPC150863
Remote Similarity	0.6557	NPC471192
Remote Similarity	0.6556	NPC237649
Remote Similarity	0.6556	NPC300596
Remote Similarity	0.6553	NPC473376
Remote Similarity	0.6541	NPC36495
Remote Similarity	0.6529	NPC194562
Remote Similarity	0.6529	NPC314431
Remote Similarity	0.6517	NPC136002
Remote Similarity	0.6514	NPC469560
Remote Similarity	0.6514	NPC83214
Remote Similarity	0.6513	NPC470317
Remote Similarity	0.6503	NPC469903
Remote Similarity	0.6488	NPC470343
Remote Similarity	0.6488	NPC472244
Remote Similarity	0.6486	NPC123241
Remote Similarity	0.648	NPC228835
Remote Similarity	0.6474	NPC472118
Remote Similarity	0.6457	NPC132636
Remote Similarity	0.6455	NPC214960
Remote Similarity	0.6455	NPC279527
Remote Similarity	0.6455	NPC182131
Remote Similarity	0.6452	NPC469902
Remote Similarity	0.6447	NPC133003
Remote Similarity	0.6437	NPC300299
Remote Similarity	0.6433	NPC280807
Remote Similarity	0.6406	NPC242269
Remote Similarity	0.6402	NPC471124
Remote Similarity	0.64	NPC313293
Remote Similarity	0.6398	NPC24617
Remote Similarity	0.6396	NPC97584
Remote Similarity	0.6395	NPC314098
Remote Similarity	0.6383	NPC293458
Remote Similarity	0.6382	NPC17059
Remote Similarity	0.6369	NPC254698
Remote Similarity	0.6364	NPC469901
Remote Similarity	0.6364	NPC471122
Remote Similarity	0.6364	NPC114806
Remote Similarity	0.6359	NPC11126
Remote Similarity	0.6359	NPC272174
Remote Similarity	0.6359	NPC285381
Remote Similarity	0.6359	NPC473002
Remote Similarity	0.6354	NPC318183
Remote Similarity	0.6348	NPC471574
Remote Similarity	0.6348	NPC470301
Remote Similarity	0.6344	NPC324850
Remote Similarity	0.6335	NPC469904
Remote Similarity	0.6335	NPC66490
Remote Similarity	0.6335	NPC473000
Remote Similarity	0.6332	NPC135601
Remote Similarity	0.6332	NPC141612
Remote Similarity	0.6332	NPC17273
Remote Similarity	0.633	NPC472102
Remote Similarity	0.633	NPC474058
Remote Similarity	0.633	NPC309531
Remote Similarity	0.6324	NPC472293
Remote Similarity	0.6318	NPC128582
Remote Similarity	0.6313	NPC21429
Remote Similarity	0.631	NPC61013
Remote Similarity	0.6308	NPC15573
Remote Similarity	0.6308	NPC54744
Remote Similarity	0.6308	NPC217372
Remote Similarity	0.6308	NPC186669
Remote Similarity	0.6308	NPC183662
Remote Similarity	0.6304	NPC66936
Remote Similarity	0.6303	NPC71238
Remote Similarity	0.6298	NPC471436
Remote Similarity	0.6286	NPC253476
Remote Similarity	0.6281	NPC235194
Remote Similarity	0.6281	NPC316141
Remote Similarity	0.6278	NPC478040
Remote Similarity	0.6277	NPC473003
Remote Similarity	0.6277	NPC193410
Remote Similarity	0.6276	NPC99043
Remote Similarity	0.6276	NPC218594
Remote Similarity	0.6276	NPC219336
Remote Similarity	0.6269	NPC316405
Remote Similarity	0.6265	NPC220698
Remote Similarity	0.6263	NPC470205
Remote Similarity	0.6257	NPC301760
Remote Similarity	0.6256	NPC472292
Remote Similarity	0.6256	NPC474896
Remote Similarity	0.625	NPC167724
Remote Similarity	0.625	NPC224970
Remote Similarity	0.625	NPC223595
Remote Similarity	0.6243	NPC248117
Remote Similarity	0.6242	NPC285926
Remote Similarity	0.6242	NPC14672
Remote Similarity	0.6242	NPC315276
Remote Similarity	0.6238	NPC473298
Remote Similarity	0.6236	NPC319645
Remote Similarity	0.6233	NPC471741
Remote Similarity	0.6232	NPC472296
Remote Similarity	0.6232	NPC472297
Remote Similarity	0.6231	NPC477003
Remote Similarity	0.623	NPC254798
Remote Similarity	0.6228	NPC226143
Remote Similarity	0.6227	NPC31097
Remote Similarity	0.6226	NPC476524
Remote Similarity	0.6223	NPC1390
Remote Similarity	0.6223	NPC62104
Remote Similarity	0.6222	NPC89987
Remote Similarity	0.6222	NPC52748
Remote Similarity	0.6216	NPC154602
Remote Similarity	0.6215	NPC471123
Remote Similarity	0.6215	NPC54981
Remote Similarity	0.6212	NPC472861
Remote Similarity	0.6212	NPC184932
Remote Similarity	0.6211	NPC476231
Remote Similarity	0.6211	NPC472117
Remote Similarity	0.6207	NPC92803
Remote Similarity	0.6201	NPC315051

Drug Structure

NPD3989 OpenBabel08211704332D 39 41 0 0 1 0 0 0 0 0999 V2000 4.0000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9049 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0878 -3.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0878 -4.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 -3.4641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5000 -2.2321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9049 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7709 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9049 -5.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6369 -5.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5029 -6.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7709 -3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6369 -4.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7709 -6.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 -4.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 -6.4641 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 -3.4411 0.0000 Ca 0 2 0 0 0 15 0 0 0 0 0 0 12.3690 -5.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6369 -2.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5029 -4.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.2321 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 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 33 39 1 0 0 0 0 M CHG 3 29 -1 31 -1 34 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	455.16
ALogP	-3.9517
MLogP	2.23
XLogP	0.814
HDA	13
HBD	5
Rotatable Bonds	11
TPSA	196.34
RO5 Violation	1