NPASS drugs

Drug Information

Drug ID:	NPD8062
Drug Name:	rostaporfin
Molecular Formula:	C37H43N4O2.2ClH.Sn
Canonical SMILES:	CCOC(=C1C=C2C3=NC(=CC4=NC(=CC5=NC(=Cc6[n-]c2c(C)c6CC)C(=C5CC)C)C(=C4CC)C)C(C13CC)C)[O-].[Cl-].[Cl-].[Sn+4]
Standard InCHI:	InChI=1S/C37H43N4O2.2ClH.Sn/c1-10-23-19(6)29-17-33-25(12-3)21(8)34(40-33)26-15-27(36(42)43-14-5)37(13-4)22(9)30(41-35(26)37)18-32-24(11-2)20(7)28(39-32)16-31(23)38-29;;;/h15-18,22H,10-14H2,1-9H3,(H-,38,39,40,41,42);2*1H;/q-1;;;+4/p-3
Standard InCHIKey:	MCTOGTBIQBEIBZ-UHFFFAOYSA-K
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8062

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	210
0.1-0.2	1731
0.2-0.3	17238
0.3-0.4	8395
0.4-0.5	2401
0.5-0.6	895
0.6-0.7	20
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	0.6627	NPC326479
Remote Similarity	0.6491	NPC46359
Remote Similarity	0.6483	NPC476566
Remote Similarity	0.645	NPC26491
Remote Similarity	0.6312	NPC104483
Remote Similarity	0.625	NPC477815
Remote Similarity	0.6234	NPC278451
Remote Similarity	0.6229	NPC287795
Remote Similarity	0.6159	NPC242556
Remote Similarity	0.6127	NPC469541
Remote Similarity	0.6107	NPC81561
Remote Similarity	0.6084	NPC129042
Remote Similarity	0.6059	NPC470507
Remote Similarity	0.6059	NPC471458
Remote Similarity	0.6045	NPC126492
Remote Similarity	0.604	NPC148140
Remote Similarity	0.6024	NPC469525
Remote Similarity	0.6012	NPC187951
Remote Similarity	0.6012	NPC124005
Remote Similarity	0.6012	NPC37548
Remote Similarity	0.5951	NPC104049
Remote Similarity	0.5949	NPC475090
Remote Similarity	0.5949	NPC329896
Remote Similarity	0.5949	NPC475105
Remote Similarity	0.593	NPC184476
Remote Similarity	0.592	NPC255229
Remote Similarity	0.592	NPC473320
Remote Similarity	0.592	NPC81229
Remote Similarity	0.5906	NPC200743
Remote Similarity	0.5886	NPC89490
Remote Similarity	0.5882	NPC215519
Remote Similarity	0.5879	NPC2949
Remote Similarity	0.5879	NPC6093
Remote Similarity	0.5876	NPC470509
Remote Similarity	0.5875	NPC475450
Remote Similarity	0.5875	NPC256893
Remote Similarity	0.5872	NPC38736
Remote Similarity	0.5871	NPC290094
Remote Similarity	0.5868	NPC471323
Remote Similarity	0.586	NPC478079
Remote Similarity	0.5858	NPC477134
Remote Similarity	0.5855	NPC54102
Remote Similarity	0.5855	NPC162689
Remote Similarity	0.5852	NPC472587
Remote Similarity	0.5852	NPC311276
Remote Similarity	0.5843	NPC129412
Remote Similarity	0.5843	NPC101130
Remote Similarity	0.5843	NPC58268
Remote Similarity	0.5843	NPC469766
Remote Similarity	0.5843	NPC114033
Remote Similarity	0.5838	NPC285469
Remote Similarity	0.5833	NPC122718
Remote Similarity	0.5833	NPC97525
Remote Similarity	0.5819	NPC470508
Remote Similarity	0.5818	NPC32002
Remote Similarity	0.5818	NPC315348
Remote Similarity	0.5813	NPC22079
Remote Similarity	0.5813	NPC475428
Remote Similarity	0.5808	NPC20144
Remote Similarity	0.5806	NPC41174
Remote Similarity	0.5806	NPC329825
Remote Similarity	0.5805	NPC299594
Remote Similarity	0.5805	NPC469762
Remote Similarity	0.5798	NPC46413
Remote Similarity	0.5793	NPC150259
Remote Similarity	0.5792	NPC141377
Remote Similarity	0.5789	NPC24678
Remote Similarity	0.5789	NPC105818
Remote Similarity	0.5784	NPC117027
Remote Similarity	0.5783	NPC469768
Remote Similarity	0.5783	NPC469767
Remote Similarity	0.5783	NPC469761
Remote Similarity	0.5783	NPC469779
Remote Similarity	0.5783	NPC469783
Remote Similarity	0.5783	NPC59084
Remote Similarity	0.5783	NPC469780
Remote Similarity	0.5783	NPC469784
Remote Similarity	0.5783	NPC245657
Remote Similarity	0.578	NPC211572
Remote Similarity	0.578	NPC212376
Remote Similarity	0.578	NPC75540
Remote Similarity	0.578	NPC80597
Remote Similarity	0.578	NPC70922
Remote Similarity	0.578	NPC207726
Remote Similarity	0.5774	NPC471598
Remote Similarity	0.5771	NPC67056
Remote Similarity	0.5765	NPC477974
Remote Similarity	0.5763	NPC476118
Remote Similarity	0.5761	NPC198339
Remote Similarity	0.5759	NPC250361
Remote Similarity	0.5759	NPC202957
Remote Similarity	0.5759	NPC169625
Remote Similarity	0.5758	NPC471596
Remote Similarity	0.5758	NPC471594
Remote Similarity	0.5754	NPC201700
Remote Similarity	0.5753	NPC165201
Remote Similarity	0.5753	NPC472294
Remote Similarity	0.575	NPC473587
Remote Similarity	0.5749	NPC277157
Remote Similarity	0.5749	NPC63157
Remote Similarity	0.5749	NPC473868
Remote Similarity	0.5747	NPC469785
Remote Similarity	0.5745	NPC213774
Remote Similarity	0.574	NPC314372
Remote Similarity	0.5723	NPC469765
Remote Similarity	0.5723	NPC471311
Remote Similarity	0.5723	NPC25008
Remote Similarity	0.5723	NPC316811
Remote Similarity	0.5723	NPC73952
Remote Similarity	0.5723	NPC469763
Remote Similarity	0.5723	NPC259644
Remote Similarity	0.5723	NPC471313
Remote Similarity	0.5723	NPC469786
Remote Similarity	0.5723	NPC469760
Remote Similarity	0.5723	NPC280853
Remote Similarity	0.5722	NPC116961
Remote Similarity	0.5722	NPC195457
Remote Similarity	0.5714	NPC473666
Remote Similarity	0.5714	NPC190296
Remote Similarity	0.5714	NPC129721
Remote Similarity	0.5706	NPC16667
Remote Similarity	0.5698	NPC33421
Remote Similarity	0.5698	NPC160105
Remote Similarity	0.5697	NPC314102
Remote Similarity	0.5697	NPC251722
Remote Similarity	0.5691	NPC158129
Remote Similarity	0.5689	NPC238499
Remote Similarity	0.5689	NPC285016
Remote Similarity	0.5687	NPC473762
Remote Similarity	0.5686	NPC471402
Remote Similarity	0.5686	NPC240136
Remote Similarity	0.5686	NPC297486
Remote Similarity	0.5683	NPC134586
Remote Similarity	0.5679	NPC179365
Remote Similarity	0.5679	NPC324611
Remote Similarity	0.5674	NPC271734
Remote Similarity	0.5674	NPC78375
Remote Similarity	0.5674	NPC40779
Remote Similarity	0.5674	NPC469813
Remote Similarity	0.5674	NPC8104
Remote Similarity	0.5674	NPC476446
Remote Similarity	0.5671	NPC198988
Remote Similarity	0.5667	NPC154293
Remote Similarity	0.5661	NPC119700
Remote Similarity	0.5659	NPC314603
Remote Similarity	0.5659	NPC34508
Remote Similarity	0.5657	NPC51054
Remote Similarity	0.5652	NPC211997
Remote Similarity	0.5652	NPC293472
Remote Similarity	0.565	NPC257175
Remote Similarity	0.5647	NPC285731
Remote Similarity	0.5647	NPC470440
Remote Similarity	0.5645	NPC302191
Remote Similarity	0.5644	NPC473930
Remote Similarity	0.5642	NPC477975
Remote Similarity	0.5641	NPC182570
Remote Similarity	0.5641	NPC48564
Remote Similarity	0.5641	NPC265605
Remote Similarity	0.564	NPC2272
Remote Similarity	0.5638	NPC280290
Remote Similarity	0.5636	NPC325252
Remote Similarity	0.5636	NPC218268
Remote Similarity	0.5635	NPC280548
Remote Similarity	0.5635	NPC474897
Remote Similarity	0.5635	NPC65080
Remote Similarity	0.5633	NPC476322
Remote Similarity	0.5632	NPC34271
Remote Similarity	0.5632	NPC26872
Remote Similarity	0.5629	NPC73767
Remote Similarity	0.5628	NPC472586
Remote Similarity	0.5621	NPC477977
Remote Similarity	0.5621	NPC192209
Remote Similarity	0.5618	NPC194881
Remote Similarity	0.5618	NPC214106
Remote Similarity	0.5615	NPC472444
Remote Similarity	0.5614	NPC161292
Remote Similarity	0.5614	NPC478186
Remote Similarity	0.5607	NPC53947
Remote Similarity	0.5604	NPC6982
Remote Similarity	0.5602	NPC206967
Remote Similarity	0.5602	NPC84911

Drug Structure

NPD8062 OpenBabel08211712032D 46 48 0 0 1 0 0 0 0 0999 V2000 8.9975 -3.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -7.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 -4.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3786 -3.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9290 -2.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8900 -6.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 -1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 -5.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2970 -4.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 -6.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3657 -1.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 -4.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 -4.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 -3.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9621 -4.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2787 -2.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4155 -5.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4612 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2801 -6.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4135 -1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 -4.9615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.6441 -3.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5980 -6.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -1.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 -3.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 -3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2800 -5.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6732 -3.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 -4.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9620 -4.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 -5.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4903 -2.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 -2.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7317 -3.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9315 -3.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 -4.2793 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2793 -3.7782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5973 -4.9608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0964 -3.0961 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.4144 -4.2786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 -3.0165 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5436 -4.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8845 -1.4090 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 9.7547 -0.3786 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 11.5120 -0.3786 0.0000 Sn 0 0 0 0 0 15 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 37 1 0 0 0 0 14 43 1 0 0 0 0 15 26 2 0 0 0 0 15 27 1 0 0 0 0 16 28 2 3 0 0 0 16 31 1 0 0 0 0 17 29 2 3 0 0 0 17 33 1 0 0 0 0 18 30 2 3 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 19 29 1 0 0 0 0 20 24 2 0 0 0 0 20 28 1 0 0 0 0 21 25 1 0 0 0 0 21 34 2 0 0 0 0 22 30 1 0 0 0 0 22 37 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 2 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 27 36 2 3 0 0 0 27 37 1 0 0 0 0 28 39 1 0 0 0 0 29 38 1 0 0 0 0 30 41 1 0 0 0 0 31 38 2 0 0 0 0 32 39 2 0 0 0 0 33 40 1 0 0 0 0 34 40 1 0 0 0 0 35 37 1 0 0 0 0 35 41 2 0 0 0 0 36 42 1 0 0 0 0 36 43 1 0 0 0 0 M CHG 5 40 -1 42 -1 44 -1 45 -1 46 4 M END $$$$

External Identifiers

TTD	DIB011896
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	764.17
ALogP
MLogP	4.54
XLogP
HDA	6
HBD	0
Rotatable Bonds	16
TPSA	69.37
RO5 Violation	0