NPASS drugs

Drug Information

Drug ID:	NPD3282
Drug Name:	Cabotegravir Sodium
Molecular Formula:	C19H17F2N3O5.Na
Canonical SMILES:	Fc1ccc(c(c1)F)CN=C(c1cn2C[C@H]3OC[C@@H](N3C(=O)c2c(c1=O)[O-])C)O.[Na+]
Standard InCHI:	InChI=1S/C19H17F2N3O5.Na/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21;/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27);/q;+1/p-1/t9-,14+;/m0./s1
Standard InCHIKey:	AEZBWGMXBKPGFP-KIUAEZIZSA-M
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3282

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	115
0.1-0.2	946
0.2-0.3	4705
0.3-0.4	10480
0.4-0.5	12709
0.5-0.6	1673
0.6-0.7	262
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	0.6987	NPC77992
Remote Similarity	0.6903	NPC248283
Remote Similarity	0.6813	NPC314388
Remote Similarity	0.6813	NPC315283
Remote Similarity	0.6803	NPC220698
Remote Similarity	0.68	NPC474082
Remote Similarity	0.68	NPC175726
Remote Similarity	0.6781	NPC239357
Remote Similarity	0.6774	NPC325479
Remote Similarity	0.6772	NPC470884
Remote Similarity	0.6772	NPC476133
Remote Similarity	0.6772	NPC178662
Remote Similarity	0.6772	NPC98424
Remote Similarity	0.6772	NPC92784
Remote Similarity	0.677	NPC316008
Remote Similarity	0.677	NPC313867
Remote Similarity	0.6728	NPC314358
Remote Similarity	0.6709	NPC471265
Remote Similarity	0.6709	NPC471264
Remote Similarity	0.6687	NPC269398
Remote Similarity	0.6687	NPC263493
Remote Similarity	0.6687	NPC145113
Remote Similarity	0.6667	NPC315276
Remote Similarity	0.6667	NPC209509
Remote Similarity	0.6667	NPC471680
Remote Similarity	0.6667	NPC202521
Remote Similarity	0.6667	NPC14672
Remote Similarity	0.6667	NPC285926
Remote Similarity	0.6646	NPC246412
Remote Similarity	0.6623	NPC252878
Remote Similarity	0.6606	NPC13470
Remote Similarity	0.66	NPC476990
Remote Similarity	0.6581	NPC469666
Remote Similarity	0.6579	NPC6975
Remote Similarity	0.6579	NPC46427
Remote Similarity	0.6566	NPC7817
Remote Similarity	0.6566	NPC475168
Remote Similarity	0.6564	NPC201244
Remote Similarity	0.6564	NPC477217
Remote Similarity	0.6564	NPC5620
Remote Similarity	0.6552	NPC275410
Remote Similarity	0.6543	NPC161069
Remote Similarity	0.6522	NPC163392
Remote Similarity	0.6522	NPC268841
Remote Similarity	0.6522	NPC46098
Remote Similarity	0.6522	NPC307357
Remote Similarity	0.6522	NPC239762
Remote Similarity	0.6519	NPC287401
Remote Similarity	0.6516	NPC319766
Remote Similarity	0.65	NPC68865
Remote Similarity	0.649	NPC27833
Remote Similarity	0.649	NPC200964
Remote Similarity	0.6485	NPC329761
Remote Similarity	0.6485	NPC225648
Remote Similarity	0.6485	NPC135121
Remote Similarity	0.6484	NPC470003
Remote Similarity	0.6474	NPC473322
Remote Similarity	0.6467	NPC473491
Remote Similarity	0.6456	NPC246079
Remote Similarity	0.6452	NPC129909
Remote Similarity	0.645	NPC470902
Remote Similarity	0.6446	NPC471820
Remote Similarity	0.6446	NPC471821
Remote Similarity	0.6443	NPC470544
Remote Similarity	0.6434	NPC471447
Remote Similarity	0.6433	NPC179224
Remote Similarity	0.6429	NPC22746
Remote Similarity	0.6429	NPC162104
Remote Similarity	0.6424	NPC262077
Remote Similarity	0.6407	NPC129666
Remote Similarity	0.64	NPC470545
Remote Similarity	0.6398	NPC127741
Remote Similarity	0.6398	NPC138365
Remote Similarity	0.6395	NPC469898
Remote Similarity	0.6392	NPC130309
Remote Similarity	0.6391	NPC473341
Remote Similarity	0.6386	NPC138775
Remote Similarity	0.638	NPC469426
Remote Similarity	0.638	NPC469427
Remote Similarity	0.6369	NPC81092
Remote Similarity	0.6369	NPC103605
Remote Similarity	0.6364	NPC266741
Remote Similarity	0.6358	NPC469901
Remote Similarity	0.6358	NPC470546
Remote Similarity	0.6358	NPC313694
Remote Similarity	0.6358	NPC242159
Remote Similarity	0.6353	NPC39431
Remote Similarity	0.6352	NPC44805
Remote Similarity	0.6352	NPC8761
Remote Similarity	0.6347	NPC240848
Remote Similarity	0.6347	NPC9373
Remote Similarity	0.6341	NPC176226
Remote Similarity	0.6341	NPC139326
Remote Similarity	0.6335	NPC29650
Remote Similarity	0.6325	NPC81026
Remote Similarity	0.6325	NPC473804
Remote Similarity	0.6319	NPC130898
Remote Similarity	0.6319	NPC474804
Remote Similarity	0.6319	NPC474973
Remote Similarity	0.6313	NPC248670
Remote Similarity	0.6313	NPC137627
Remote Similarity	0.631	NPC254798
Remote Similarity	0.6309	NPC33742
Remote Similarity	0.6303	NPC476978
Remote Similarity	0.6303	NPC52748
Remote Similarity	0.6296	NPC43755
Remote Similarity	0.6292	NPC475204
Remote Similarity	0.6292	NPC65080
Remote Similarity	0.6292	NPC475123
Remote Similarity	0.6289	NPC157311
Remote Similarity	0.6289	NPC255447
Remote Similarity	0.6287	NPC119569
Remote Similarity	0.6286	NPC471051
Remote Similarity	0.6286	NPC471053
Remote Similarity	0.6286	NPC471052
Remote Similarity	0.6282	NPC477248
Remote Similarity	0.6282	NPC477249
Remote Similarity	0.628	NPC476989
Remote Similarity	0.6278	NPC158277
Remote Similarity	0.6278	NPC279871
Remote Similarity	0.6273	NPC474473
Remote Similarity	0.6264	NPC475421
Remote Similarity	0.6258	NPC477163
Remote Similarity	0.6257	NPC473002
Remote Similarity	0.625	NPC143516
Remote Similarity	0.6243	NPC197743
Remote Similarity	0.6243	NPC297145
Remote Similarity	0.6242	NPC468984
Remote Similarity	0.6237	NPC311858
Remote Similarity	0.6236	NPC315388
Remote Similarity	0.6235	NPC233702
Remote Similarity	0.6234	NPC71684
Remote Similarity	0.6233	NPC473676
Remote Similarity	0.6226	NPC200589
Remote Similarity	0.6221	NPC244509
Remote Similarity	0.6221	NPC469903
Remote Similarity	0.622	NPC476259
Remote Similarity	0.6218	NPC192674
Remote Similarity	0.6215	NPC254700
Remote Similarity	0.6213	NPC283783
Remote Similarity	0.6207	NPC244336
Remote Similarity	0.6201	NPC40234
Remote Similarity	0.6199	NPC262166
Remote Similarity	0.619	NPC16188
Remote Similarity	0.6188	NPC477462
Remote Similarity	0.6182	NPC168113
Remote Similarity	0.618	NPC294516
Remote Similarity	0.618	NPC107938
Remote Similarity	0.6178	NPC474479
Remote Similarity	0.6175	NPC269750
Remote Similarity	0.6175	NPC194671
Remote Similarity	0.6173	NPC141050
Remote Similarity	0.6171	NPC154478
Remote Similarity	0.6171	NPC473003
Remote Similarity	0.617	NPC61435
Remote Similarity	0.6169	NPC302169
Remote Similarity	0.6162	NPC470903
Remote Similarity	0.6162	NPC167763
Remote Similarity	0.6162	NPC470112
Remote Similarity	0.6158	NPC113056
Remote Similarity	0.6158	NPC138293
Remote Similarity	0.6154	NPC105717
Remote Similarity	0.6154	NPC324445
Remote Similarity	0.6149	NPC84317
Remote Similarity	0.6149	NPC257390
Remote Similarity	0.6145	NPC470301
Remote Similarity	0.6145	NPC473000
Remote Similarity	0.6145	NPC197682
Remote Similarity	0.6141	NPC472999
Remote Similarity	0.6139	NPC136453
Remote Similarity	0.6138	NPC473418
Remote Similarity	0.6127	NPC471132
Remote Similarity	0.6125	NPC300315
Remote Similarity	0.612	NPC28848
Remote Similarity	0.612	NPC14325
Remote Similarity	0.6118	NPC2501
Remote Similarity	0.6115	NPC474974
Remote Similarity	0.6114	NPC104345
Remote Similarity	0.6107	NPC475013
Remote Similarity	0.6105	NPC122590
Remote Similarity	0.6102	NPC289776
Remote Similarity	0.6102	NPC191863
Remote Similarity	0.6102	NPC133470
Remote Similarity	0.6101	NPC71933
Remote Similarity	0.6101	NPC239990
Remote Similarity	0.6101	NPC89923
Remote Similarity	0.6101	NPC152850
Remote Similarity	0.6101	NPC105114
Remote Similarity	0.6099	NPC472258
Remote Similarity	0.6096	NPC299806
Remote Similarity	0.608	NPC469902
Remote Similarity	0.6077	NPC230611
Remote Similarity	0.6076	NPC4974
Remote Similarity	0.6076	NPC101719
Remote Similarity	0.6071	NPC315266
Remote Similarity	0.6067	NPC472923
Remote Similarity	0.6067	NPC189116
Remote Similarity	0.6066	NPC50016
Remote Similarity	0.6065	NPC190663
Remote Similarity	0.6065	NPC45777

Drug Structure

NPD3282 OpenBabel08211703112D 31 33 0 0 1 0 0 0 0 0999 V2000 0.5000 -5.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1495 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0155 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1495 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9533 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 -6.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -5.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2835 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0155 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2835 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 -5.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0873 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9533 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8815 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5514 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9533 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9533 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6854 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 -6.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 -2.3491 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 6.5514 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 11 2 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 12 2 0 0 0 0 6 23 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 1 1 6 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 21 1 0 0 0 0 14 7 1 1 0 0 0 14 24 1 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 25 2 0 0 0 0 17 26 1 0 0 0 0 18 22 2 3 0 0 0 18 27 1 0 0 0 0 19 24 1 0 0 0 0 19 28 2 0 0 0 0 27 31 1 0 0 0 0 M CHG 2 26 -1 30 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	404.11
ALogP	-1.6867
MLogP	2.45
XLogP	3.032
HDA	8
HBD	1
Rotatable Bonds	8
TPSA	105.5
RO5 Violation	0