NPASS drugs

Drug Information

Drug ID:	NPD7864
Drug Name:	Hematin
Molecular Formula:	C34H34N4O4.Fe.H2O
Canonical SMILES:	C=Cc1c2/C=C/3N=C(C(=C3C)CCC(=O)[O-])/C=C3/N=C(/C=c/4[n-]/c(=Cc(c1C)[nH]2)/c(C=C)c4C)C(=C3CCC(=O)[O-])C.O.[Fe+3]
Standard InCHI:	InChI=1S/C34H34N4O4.Fe.H2O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;1H2/q;+3;/p-3/b25-13-,26-13+,27-14-,28-15-,29-14-,30-15-,31-16+,32-16-;;
Standard InCHIKey:	BMUDPLZKKRQECS-QLIDGOHVSA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7864

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	213
0.1-0.2	1647
0.2-0.3	12137
0.3-0.4	12710
0.4-0.5	1903
0.5-0.6	1734
0.6-0.7	513
0.7-0.8	29
0.8-0.85	3
0.85-0.9	1
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	0.8528	NPC326479
Intermediate Similarity	0.8476	NPC46359
Intermediate Similarity	0.8457	NPC26491
Intermediate Similarity	0.8373	NPC287795
Intermediate Similarity	0.7814	NPC195457
Intermediate Similarity	0.7487	NPC257175
Intermediate Similarity	0.7461	NPC187255
Intermediate Similarity	0.7296	NPC473493
Intermediate Similarity	0.7273	NPC85702
Intermediate Similarity	0.7222	NPC219336
Intermediate Similarity	0.7182	NPC469896
Intermediate Similarity	0.7167	NPC183662
Intermediate Similarity	0.7167	NPC217372
Intermediate Similarity	0.7167	NPC15573
Intermediate Similarity	0.7119	NPC78020
Intermediate Similarity	0.7111	NPC267885
Intermediate Similarity	0.7097	NPC175474
Intermediate Similarity	0.7081	NPC235684
Intermediate Similarity	0.7072	NPC84827
Intermediate Similarity	0.7072	NPC145885
Intermediate Similarity	0.7072	NPC14113
Intermediate Similarity	0.7072	NPC111275
Intermediate Similarity	0.7056	NPC149155
Intermediate Similarity	0.7056	NPC110500
Intermediate Similarity	0.7056	NPC203468
Intermediate Similarity	0.7033	NPC283219
Intermediate Similarity	0.7033	NPC126709
Intermediate Similarity	0.7033	NPC248041
Intermediate Similarity	0.7005	NPC111602
Intermediate Similarity	0.7005	NPC63199
Intermediate Similarity	0.7005	NPC321708
Intermediate Similarity	0.7005	NPC102338
Intermediate Similarity	0.7005	NPC196251
Remote Similarity	0.694	NPC55772
Remote Similarity	0.6923	NPC137589
Remote Similarity	0.6911	NPC474121
Remote Similarity	0.6902	NPC91179
Remote Similarity	0.6898	NPC62749
Remote Similarity	0.6878	NPC329858
Remote Similarity	0.6878	NPC314333
Remote Similarity	0.6857	NPC285469
Remote Similarity	0.6857	NPC268676
Remote Similarity	0.6857	NPC27324
Remote Similarity	0.6853	NPC185742
Remote Similarity	0.6853	NPC475847
Remote Similarity	0.6848	NPC213468
Remote Similarity	0.6828	NPC117027
Remote Similarity	0.6823	NPC220151
Remote Similarity	0.6823	NPC19692
Remote Similarity	0.6809	NPC160381
Remote Similarity	0.6804	NPC52557
Remote Similarity	0.6804	NPC67288
Remote Similarity	0.68	NPC469743
Remote Similarity	0.6778	NPC160105
Remote Similarity	0.6771	NPC472295
Remote Similarity	0.6771	NPC472210
Remote Similarity	0.6771	NPC81802
Remote Similarity	0.6771	NPC247735
Remote Similarity	0.6771	NPC269886
Remote Similarity	0.6768	NPC473376
Remote Similarity	0.6762	NPC469720
Remote Similarity	0.6751	NPC476874
Remote Similarity	0.6737	NPC473666
Remote Similarity	0.6735	NPC81654
Remote Similarity	0.6735	NPC313985
Remote Similarity	0.6735	NPC79129
Remote Similarity	0.6735	NPC195461
Remote Similarity	0.6735	NPC249150
Remote Similarity	0.6735	NPC49196
Remote Similarity	0.6729	NPC475619
Remote Similarity	0.6721	NPC314603
Remote Similarity	0.672	NPC315555
Remote Similarity	0.6719	NPC55493
Remote Similarity	0.6718	NPC131887
Remote Similarity	0.6718	NPC171317
Remote Similarity	0.6718	NPC50503
Remote Similarity	0.6716	NPC478158
Remote Similarity	0.6705	NPC211572
Remote Similarity	0.6705	NPC70922
Remote Similarity	0.6705	NPC75540
Remote Similarity	0.6705	NPC212376
Remote Similarity	0.6705	NPC80597
Remote Similarity	0.6704	NPC16667
Remote Similarity	0.6702	NPC472112
Remote Similarity	0.67	NPC477065
Remote Similarity	0.6684	NPC71037
Remote Similarity	0.6667	NPC162730
Remote Similarity	0.6667	NPC271797
Remote Similarity	0.6667	NPC21174
Remote Similarity	0.6667	NPC474116
Remote Similarity	0.6667	NPC141454
Remote Similarity	0.665	NPC312870
Remote Similarity	0.665	NPC199851
Remote Similarity	0.665	NPC128265
Remote Similarity	0.665	NPC254240
Remote Similarity	0.665	NPC294909
Remote Similarity	0.6649	NPC157828
Remote Similarity	0.6649	NPC213629
Remote Similarity	0.6649	NPC195239
Remote Similarity	0.6648	NPC469760
Remote Similarity	0.6648	NPC469786
Remote Similarity	0.6648	NPC469763
Remote Similarity	0.6648	NPC25008
Remote Similarity	0.6648	NPC73952
Remote Similarity	0.6648	NPC469765
Remote Similarity	0.6648	NPC259644
Remote Similarity	0.6633	NPC306376
Remote Similarity	0.6632	NPC472113
Remote Similarity	0.6632	NPC472292
Remote Similarity	0.663	NPC161861
Remote Similarity	0.6617	NPC54420
Remote Similarity	0.6615	NPC472293
Remote Similarity	0.6615	NPC11445
Remote Similarity	0.6614	NPC472119
Remote Similarity	0.6612	NPC280548
Remote Similarity	0.6611	NPC214106
Remote Similarity	0.661	NPC207726
Remote Similarity	0.6608	NPC101130
Remote Similarity	0.6608	NPC129412
Remote Similarity	0.6608	NPC58268
Remote Similarity	0.6608	NPC114033
Remote Similarity	0.6599	NPC241024
Remote Similarity	0.6599	NPC293917
Remote Similarity	0.6598	NPC88315
Remote Similarity	0.6597	NPC472323
Remote Similarity	0.6592	NPC67056
Remote Similarity	0.6583	NPC476073
Remote Similarity	0.6582	NPC227582
Remote Similarity	0.6582	NPC262898
Remote Similarity	0.6575	NPC476118
Remote Similarity	0.6566	NPC252338
Remote Similarity	0.6566	NPC214428
Remote Similarity	0.6561	NPC143533
Remote Similarity	0.6553	NPC478157
Remote Similarity	0.6552	NPC162860
Remote Similarity	0.6536	NPC469762
Remote Similarity	0.6532	NPC242556
Remote Similarity	0.6531	NPC179701
Remote Similarity	0.6531	NPC245916
Remote Similarity	0.6528	NPC83111
Remote Similarity	0.6515	NPC472296
Remote Similarity	0.6515	NPC74413
Remote Similarity	0.6515	NPC472297
Remote Similarity	0.651	NPC17059
Remote Similarity	0.6505	NPC54744
Remote Similarity	0.6503	NPC49954
Remote Similarity	0.6503	NPC474561
Remote Similarity	0.65	NPC260900
Remote Similarity	0.65	NPC193761
Remote Similarity	0.6497	NPC469736
Remote Similarity	0.6492	NPC280290
Remote Similarity	0.6488	NPC82370
Remote Similarity	0.6486	NPC6982
Remote Similarity	0.6485	NPC277350
Remote Similarity	0.6484	NPC311276
Remote Similarity	0.6484	NPC8104
Remote Similarity	0.648	NPC276517
Remote Similarity	0.648	NPC469785
Remote Similarity	0.6474	NPC469358
Remote Similarity	0.6473	NPC474412
Remote Similarity	0.6471	NPC271862
Remote Similarity	0.6468	NPC476098
Remote Similarity	0.6468	NPC165599
Remote Similarity	0.6458	NPC94752
Remote Similarity	0.6458	NPC99428
Remote Similarity	0.6456	NPC75634
Remote Similarity	0.6455	NPC15840
Remote Similarity	0.6448	NPC470508
Remote Similarity	0.6448	NPC115232
Remote Similarity	0.6444	NPC76982
Remote Similarity	0.6442	NPC74969
Remote Similarity	0.6442	NPC36405
Remote Similarity	0.644	NPC228835
Remote Similarity	0.6439	NPC234999
Remote Similarity	0.6436	NPC234987
Remote Similarity	0.6429	NPC282231
Remote Similarity	0.6421	NPC113626
Remote Similarity	0.6421	NPC233936
Remote Similarity	0.6417	NPC329688
Remote Similarity	0.6417	NPC189812
Remote Similarity	0.6414	NPC272483
Remote Similarity	0.6413	NPC470509
Remote Similarity	0.6412	NPC167200
Remote Similarity	0.6412	NPC138596
Remote Similarity	0.6412	NPC195704
Remote Similarity	0.6412	NPC64661
Remote Similarity	0.6412	NPC200397
Remote Similarity	0.6412	NPC14448
Remote Similarity	0.6412	NPC292434
Remote Similarity	0.6412	NPC98156
Remote Similarity	0.641	NPC243716
Remote Similarity	0.6402	NPC248462
Remote Similarity	0.64	NPC213308
Remote Similarity	0.6396	NPC85066
Remote Similarity	0.6396	NPC202812
Remote Similarity	0.6396	NPC181502
Remote Similarity	0.6392	NPC221873
Remote Similarity	0.639	NPC284102
Remote Similarity	0.639	NPC107077
Remote Similarity	0.639	NPC223791

Drug Structure

NPD7864 OpenBabel08211712032D 47 49 0 0 0 0 0 0 0 0999 V2000 8.3755 -7.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 -9.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1748 -5.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -8.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5656 -2.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 -5.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6599 -7.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 -8.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 -2.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 -3.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 -1.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -3.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6398 -4.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8926 -7.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 -6.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 -3.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3885 -5.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -8.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8908 -3.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3515 -5.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1882 -6.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 -7.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1426 -3.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 -4.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6404 -5.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8914 -4.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 -7.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0997 -5.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3244 -6.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 -7.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7108 -3.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4153 -4.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0038 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 -2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8921 -5.8737 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.5966 -6.6225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1431 -4.5779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8476 -5.3266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 -0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 -0.9431 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7176 -2.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -2.7738 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3034 -0.4426 0.0000 Fe 0 1 0 0 0 15 0 0 0 0 0 0 9.2032 -2.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 -5.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2032 -2.6980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2032 -2.6980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 25 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 29 2 0 0 0 0 15 28 2 0 0 0 0 15 30 1 0 0 0 0 16 31 2 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 27 2 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 2 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 35 1 0 0 0 0 26 37 2 0 0 0 0 27 36 1 0 0 0 0 28 38 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 2 0 0 0 0 33 39 2 0 0 0 0 33 40 1 0 0 0 0 34 41 2 0 0 0 0 34 42 1 0 0 0 0 36 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 M CHG 4 35 -1 40 -1 42 -1 43 3 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	633.18
ALogP
MLogP	4.1
XLogP
HDA	9
HBD	2
Rotatable Bonds	14
TPSA	117.01
RO5 Violation