NPASS drugs

Drug Information

Drug ID:	NPD3900
Drug Name:	Raltegravir Potassium
Molecular Formula:	C20H21FN6O5.K
Canonical SMILES:	Fc1ccc(cc1)CN=C(c1nc(n(c(=O)c1[O-])C)C(NC(=O)c1nnc(o1)C)(C)C)O.[K+]
Standard InCHI:	InChI=1S/C20H21FN6O5.K/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11;/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30);/q;+1/p-1
Standard InCHIKey:	IFUKBHBISRAZTF-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3900

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	193
0.1-0.2	2254
0.2-0.3	9899
0.3-0.4	13533
0.4-0.5	4123
0.5-0.6	843
0.6-0.7	45
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	0.6424	NPC325479
Remote Similarity	0.6331	NPC77992
Remote Similarity	0.6329	NPC220698
Remote Similarity	0.6264	NPC311658
Remote Similarity	0.625	NPC475168
Remote Similarity	0.625	NPC7817
Remote Similarity	0.6243	NPC154478
Remote Similarity	0.6235	NPC132636
Remote Similarity	0.6222	NPC84317
Remote Similarity	0.6193	NPC13470
Remote Similarity	0.6149	NPC209509
Remote Similarity	0.6145	NPC470902
Remote Similarity	0.614	NPC470884
Remote Similarity	0.614	NPC178662
Remote Similarity	0.614	NPC98424
Remote Similarity	0.614	NPC476133
Remote Similarity	0.614	NPC92784
Remote Similarity	0.6126	NPC472999
Remote Similarity	0.6117	NPC475532
Remote Similarity	0.6117	NPC270241
Remote Similarity	0.6111	NPC71684
Remote Similarity	0.6101	NPC239357
Remote Similarity	0.6085	NPC165285
Remote Similarity	0.6082	NPC471264
Remote Similarity	0.6082	NPC471265
Remote Similarity	0.6069	NPC269398
Remote Similarity	0.6069	NPC263493
Remote Similarity	0.6068	NPC471155
Remote Similarity	0.6066	NPC469243
Remote Similarity	0.6056	NPC473002
Remote Similarity	0.6045	NPC471821
Remote Similarity	0.6045	NPC324445
Remote Similarity	0.6045	NPC471820
Remote Similarity	0.6043	NPC129486
Remote Similarity	0.6022	NPC469903
Remote Similarity	0.6019	NPC225400
Remote Similarity	0.6011	NPC299594
Remote Similarity	0.6	NPC470544
Remote Similarity	0.6	NPC315276
Remote Similarity	0.6	NPC22746
Remote Similarity	0.6	NPC285926
Remote Similarity	0.6	NPC14672
Remote Similarity	0.6	NPC17698
Remote Similarity	0.6	NPC315283
Remote Similarity	0.6	NPC314388
Remote Similarity	0.599	NPC472538
Remote Similarity	0.599	NPC470786
Remote Similarity	0.5978	NPC475544
Remote Similarity	0.5977	NPC476989
Remote Similarity	0.5976	NPC252878
Remote Similarity	0.5968	NPC223207
Remote Similarity	0.5966	NPC5620
Remote Similarity	0.5966	NPC313867
Remote Similarity	0.5966	NPC316008
Remote Similarity	0.5965	NPC141050
Remote Similarity	0.5965	NPC248283
Remote Similarity	0.5963	NPC470545
Remote Similarity	0.5952	NPC473322
Remote Similarity	0.5951	NPC200964
Remote Similarity	0.5951	NPC476990
Remote Similarity	0.5946	NPC73655
Remote Similarity	0.5943	NPC161069
Remote Similarity	0.5941	NPC207428
Remote Similarity	0.5939	NPC46427
Remote Similarity	0.5936	NPC290755
Remote Similarity	0.5936	NPC304074
Remote Similarity	0.5936	NPC471771
Remote Similarity	0.5935	NPC248601
Remote Similarity	0.5934	NPC471132
Remote Similarity	0.5934	NPC473580
Remote Similarity	0.5932	NPC314358
Remote Similarity	0.5926	NPC470546
Remote Similarity	0.5915	NPC202521
Remote Similarity	0.5909	NPC143516
Remote Similarity	0.5896	NPC68865
Remote Similarity	0.5892	NPC473003
Remote Similarity	0.5892	NPC469902
Remote Similarity	0.5886	NPC475013
Remote Similarity	0.5882	NPC189116
Remote Similarity	0.5882	NPC271734
Remote Similarity	0.5873	NPC280022
Remote Similarity	0.5873	NPC315388
Remote Similarity	0.5871	NPC130898
Remote Similarity	0.5871	NPC474804
Remote Similarity	0.5871	NPC471447
Remote Similarity	0.5871	NPC474973
Remote Similarity	0.5868	NPC474479
Remote Similarity	0.5855	NPC14849
Remote Similarity	0.5847	NPC295021
Remote Similarity	0.5843	NPC262077
Remote Similarity	0.5843	NPC328683
Remote Similarity	0.5843	NPC6975
Remote Similarity	0.5843	NPC175726
Remote Similarity	0.5843	NPC474082
Remote Similarity	0.5843	NPC283130
Remote Similarity	0.5842	NPC274198
Remote Similarity	0.5842	NPC198254
Remote Similarity	0.5842	NPC65080
Remote Similarity	0.5838	NPC469898
Remote Similarity	0.5838	NPC1390
Remote Similarity	0.5838	NPC62104
Remote Similarity	0.5833	NPC254798
Remote Similarity	0.5833	NPC477462
Remote Similarity	0.5833	NPC129666
Remote Similarity	0.5833	NPC477937
Remote Similarity	0.5824	NPC200589
Remote Similarity	0.5824	NPC473341
Remote Similarity	0.5819	NPC52748
Remote Similarity	0.5813	NPC476048
Remote Similarity	0.581	NPC329761
Remote Similarity	0.581	NPC16188
Remote Similarity	0.581	NPC138775
Remote Similarity	0.581	NPC225648
Remote Similarity	0.5806	NPC114806
Remote Similarity	0.5806	NPC469901
Remote Similarity	0.5805	NPC106118
Remote Similarity	0.58	NPC471196
Remote Similarity	0.58	NPC471195
Remote Similarity	0.5796	NPC473676
Remote Similarity	0.5792	NPC469975
Remote Similarity	0.5789	NPC255447
Remote Similarity	0.5787	NPC201244
Remote Similarity	0.5787	NPC477217
Remote Similarity	0.5787	NPC471198
Remote Similarity	0.5786	NPC275410
Remote Similarity	0.5784	NPC197743
Remote Similarity	0.5784	NPC297145
Remote Similarity	0.5784	NPC324850
Remote Similarity	0.578	NPC474473
Remote Similarity	0.5778	NPC240848
Remote Similarity	0.5775	NPC68650
Remote Similarity	0.5774	NPC101719
Remote Similarity	0.5771	NPC313694
Remote Similarity	0.5771	NPC242159
Remote Similarity	0.5769	NPC295548
Remote Similarity	0.5769	NPC233702
Remote Similarity	0.5769	NPC45033
Remote Similarity	0.5765	NPC313722
Remote Similarity	0.5765	NPC111428
Remote Similarity	0.5763	NPC468984
Remote Similarity	0.5763	NPC139326
Remote Similarity	0.5762	NPC472258
Remote Similarity	0.5759	NPC276506
Remote Similarity	0.5753	NPC24617
Remote Similarity	0.5751	NPC328611
Remote Similarity	0.5744	NPC182057
Remote Similarity	0.5744	NPC131450
Remote Similarity	0.5744	NPC147298
Remote Similarity	0.5742	NPC275467
Remote Similarity	0.5741	NPC471197
Remote Similarity	0.5739	NPC46098
Remote Similarity	0.5739	NPC268841
Remote Similarity	0.5739	NPC307357
Remote Similarity	0.5738	NPC122590
Remote Similarity	0.5737	NPC470509
Remote Similarity	0.5731	NPC179224
Remote Similarity	0.5728	NPC192674
Remote Similarity	0.5722	NPC119569
Remote Similarity	0.5722	NPC145113
Remote Similarity	0.5722	NPC135121
Remote Similarity	0.5722	NPC196243
Remote Similarity	0.5714	NPC127741
Remote Similarity	0.5714	NPC113056
Remote Similarity	0.5714	NPC222466
Remote Similarity	0.5714	NPC475685
Remote Similarity	0.5714	NPC22883
Remote Similarity	0.5714	NPC5719
Remote Similarity	0.5714	NPC138293
Remote Similarity	0.5714	NPC138365
Remote Similarity	0.5714	NPC217804
Remote Similarity	0.5714	NPC210377
Remote Similarity	0.5714	NPC473491
Remote Similarity	0.5707	NPC469904
Remote Similarity	0.5707	NPC470003
Remote Similarity	0.5707	NPC66490
Remote Similarity	0.5706	NPC476950
Remote Similarity	0.5706	NPC207554
Remote Similarity	0.57	NPC94862
Remote Similarity	0.5699	NPC248670
Remote Similarity	0.5698	NPC130309
Remote Similarity	0.5698	NPC315266
Remote Similarity	0.5698	NPC471680
Remote Similarity	0.5693	NPC129909
Remote Similarity	0.5691	NPC105717
Remote Similarity	0.5691	NPC246412
Remote Similarity	0.5691	NPC9373
Remote Similarity	0.5685	NPC473404
Remote Similarity	0.5684	NPC15068
Remote Similarity	0.5684	NPC471130
Remote Similarity	0.5679	NPC33742
Remote Similarity	0.5677	NPC475204
Remote Similarity	0.5677	NPC475123
Remote Similarity	0.5676	NPC281094
Remote Similarity	0.567	NPC248862
Remote Similarity	0.5669	NPC473498
Remote Similarity	0.5668	NPC244336
Remote Similarity	0.5667	NPC473804
Remote Similarity	0.5665	NPC32858
Remote Similarity	0.5665	NPC194857
Remote Similarity	0.5665	NPC246079

Drug Structure

NPD3900 OpenBabel08211704332D 35 36 0 0 0 0 0 0 0 0999 V2000 0.5000 -4.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3092 -7.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 -7.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2734 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1394 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1394 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0054 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4073 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -4.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2734 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0054 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4073 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4073 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8092 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8714 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4073 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 -3.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 -4.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 -7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2734 -5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6753 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8092 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2734 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 -5.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 -1.8429 0.0000 K 0 3 0 0 0 15 0 0 0 0 0 0 3.0772 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 25 2 0 0 0 0 10 32 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 22 2 3 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 30 2 0 0 0 0 17 26 2 0 0 0 0 17 32 1 0 0 0 0 18 27 1 0 0 0 0 18 31 2 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 29 35 1 0 0 0 0 M CHG 2 28 -1 33 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	443.15
ALogP	-1.6757
MLogP	2.34
XLogP	2.409
HDA	10
HBD	2
Rotatable Bonds	14
TPSA	156.34
RO5 Violation	0