NPASS drugs

Drug Information

Drug ID:	NPD6231
Drug Name:	Fostemsavir; BMS-663068
Molecular Formula:	C25H26N7O8P
Canonical SMILES:	COc1cnc(c2c1c(cn2COP(=O)(O)O)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1)n1cnc(n1)C
Standard InCHI:	InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38)
Standard InCHIKey:	SWMDAPWAQQTBOG-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6231

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	620
0.1-0.2	6182
0.2-0.3	7530
0.3-0.4	12199
0.4-0.5	2593
0.5-0.6	1555
0.6-0.7	208
0.7-0.8	3
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
Intermediate Similarity	0.7169	NPC53534
Intermediate Similarity	0.7076	NPC152620
Intermediate Similarity	0.7072	NPC141053
Remote Similarity	0.6993	NPC74619
Remote Similarity	0.6914	NPC148889
Remote Similarity	0.6903	NPC101350
Remote Similarity	0.6866	NPC235685
Remote Similarity	0.6835	NPC258048
Remote Similarity	0.6811	NPC287208
Remote Similarity	0.68	NPC26543
Remote Similarity	0.6779	NPC196718
Remote Similarity	0.6774	NPC63109
Remote Similarity	0.6732	NPC242923
Remote Similarity	0.6716	NPC102593
Remote Similarity	0.6703	NPC91868
Remote Similarity	0.6703	NPC63971
Remote Similarity	0.6691	NPC329631
Remote Similarity	0.6654	NPC323969
Remote Similarity	0.6628	NPC62995
Remote Similarity	0.6619	NPC51854
Remote Similarity	0.6617	NPC260434
Remote Similarity	0.6617	NPC160666
Remote Similarity	0.6604	NPC66777
Remote Similarity	0.6604	NPC314954
Remote Similarity	0.6604	NPC216612
Remote Similarity	0.659	NPC50511
Remote Similarity	0.659	NPC179896
Remote Similarity	0.6583	NPC9729
Remote Similarity	0.6579	NPC122436
Remote Similarity	0.6567	NPC257851
Remote Similarity	0.6562	NPC472259
Remote Similarity	0.6553	NPC308906
Remote Similarity	0.6547	NPC161801
Remote Similarity	0.6544	NPC182222
Remote Similarity	0.6533	NPC30540
Remote Similarity	0.6525	NPC174672
Remote Similarity	0.6522	NPC171393
Remote Similarity	0.6522	NPC295452
Remote Similarity	0.6519	NPC116622
Remote Similarity	0.6514	NPC472436
Remote Similarity	0.6506	NPC107160
Remote Similarity	0.6481	NPC315822
Remote Similarity	0.6481	NPC471762
Remote Similarity	0.6475	NPC472434
Remote Similarity	0.6473	NPC77101
Remote Similarity	0.6471	NPC207686
Remote Similarity	0.6466	NPC472435
Remote Similarity	0.6462	NPC174758
Remote Similarity	0.6444	NPC157931
Remote Similarity	0.6444	NPC186351
Remote Similarity	0.6441	NPC472031
Remote Similarity	0.6441	NPC165964
Remote Similarity	0.6441	NPC472066
Remote Similarity	0.6441	NPC472067
Remote Similarity	0.6436	NPC285343
Remote Similarity	0.6429	NPC288987
Remote Similarity	0.6423	NPC82548
Remote Similarity	0.6423	NPC253675
Remote Similarity	0.6421	NPC194740
Remote Similarity	0.641	NPC469554
Remote Similarity	0.6403	NPC72905
Remote Similarity	0.6387	NPC220852
Remote Similarity	0.638	NPC75179
Remote Similarity	0.6377	NPC147983
Remote Similarity	0.6377	NPC177996
Remote Similarity	0.6374	NPC21461
Remote Similarity	0.6367	NPC48317
Remote Similarity	0.636	NPC116555
Remote Similarity	0.636	NPC137353
Remote Similarity	0.6354	NPC474183
Remote Similarity	0.6353	NPC305984
Remote Similarity	0.6353	NPC267928
Remote Similarity	0.6351	NPC303374
Remote Similarity	0.635	NPC328924
Remote Similarity	0.635	NPC101543
Remote Similarity	0.6343	NPC315499
Remote Similarity	0.6341	NPC150447
Remote Similarity	0.6341	NPC477549
Remote Similarity	0.6333	NPC322482
Remote Similarity	0.6333	NPC229893
Remote Similarity	0.6318	NPC184680
Remote Similarity	0.6318	NPC240384
Remote Similarity	0.6316	NPC274982
Remote Similarity	0.6312	NPC472068
Remote Similarity	0.631	NPC471615
Remote Similarity	0.6306	NPC250178
Remote Similarity	0.6306	NPC313804
Remote Similarity	0.6306	NPC315804
Remote Similarity	0.6304	NPC39370
Remote Similarity	0.6295	NPC470785
Remote Similarity	0.6292	NPC27041
Remote Similarity	0.6292	NPC267811
Remote Similarity	0.6279	NPC477633
Remote Similarity	0.6278	NPC146976
Remote Similarity	0.6272	NPC471614
Remote Similarity	0.6269	NPC317701
Remote Similarity	0.6269	NPC475774
Remote Similarity	0.6268	NPC172222
Remote Similarity	0.6264	NPC323244
Remote Similarity	0.6264	NPC478078
Remote Similarity	0.6264	NPC472098
Remote Similarity	0.6263	NPC142385
Remote Similarity	0.626	NPC243850
Remote Similarity	0.6259	NPC60621
Remote Similarity	0.6259	NPC15801
Remote Similarity	0.6255	NPC322064
Remote Similarity	0.6245	NPC208898
Remote Similarity	0.6241	NPC236668
Remote Similarity	0.6237	NPC470784
Remote Similarity	0.6235	NPC198673
Remote Similarity	0.6233	NPC314222
Remote Similarity	0.6233	NPC196449
Remote Similarity	0.6232	NPC270515
Remote Similarity	0.6232	NPC473186
Remote Similarity	0.6232	NPC49547
Remote Similarity	0.6226	NPC146418
Remote Similarity	0.6222	NPC276657
Remote Similarity	0.6222	NPC14686
Remote Similarity	0.6219	NPC178858
Remote Similarity	0.6218	NPC115595
Remote Similarity	0.6216	NPC19872
Remote Similarity	0.6211	NPC280638
Remote Similarity	0.6209	NPC180504
Remote Similarity	0.6204	NPC187145
Remote Similarity	0.6204	NPC74575
Remote Similarity	0.6203	NPC26679
Remote Similarity	0.6203	NPC264176
Remote Similarity	0.6203	NPC471603
Remote Similarity	0.6202	NPC239954
Remote Similarity	0.6202	NPC168911
Remote Similarity	0.6202	NPC314882
Remote Similarity	0.6201	NPC28945
Remote Similarity	0.6185	NPC269270
Remote Similarity	0.6184	NPC208522
Remote Similarity	0.6178	NPC81535
Remote Similarity	0.6176	NPC220851
Remote Similarity	0.6174	NPC266249
Remote Similarity	0.6172	NPC478006
Remote Similarity	0.6171	NPC12100
Remote Similarity	0.6169	NPC57398
Remote Similarity	0.6168	NPC470018
Remote Similarity	0.6157	NPC477979
Remote Similarity	0.6154	NPC121327
Remote Similarity	0.6154	NPC130570
Remote Similarity	0.6151	NPC185782
Remote Similarity	0.6148	NPC303658
Remote Similarity	0.6148	NPC316224
Remote Similarity	0.6146	NPC244543
Remote Similarity	0.6143	NPC132385
Remote Similarity	0.6142	NPC118940
Remote Similarity	0.614	NPC17305
Remote Similarity	0.6136	NPC478009
Remote Similarity	0.6136	NPC478010
Remote Similarity	0.6128	NPC123839
Remote Similarity	0.6128	NPC470020
Remote Similarity	0.6123	NPC246381
Remote Similarity	0.6107	NPC295898
Remote Similarity	0.6103	NPC478083
Remote Similarity	0.6103	NPC472099
Remote Similarity	0.6102	NPC315467
Remote Similarity	0.6101	NPC69843
Remote Similarity	0.6098	NPC238457
Remote Similarity	0.6096	NPC185197
Remote Similarity	0.6085	NPC470022
Remote Similarity	0.6084	NPC200836
Remote Similarity	0.6078	NPC99891
Remote Similarity	0.6077	NPC474916
Remote Similarity	0.6074	NPC470799
Remote Similarity	0.6074	NPC148183
Remote Similarity	0.6074	NPC36405
Remote Similarity	0.6074	NPC152768
Remote Similarity	0.6074	NPC8022
Remote Similarity	0.6071	NPC158055
Remote Similarity	0.6067	NPC477634
Remote Similarity	0.6067	NPC123976
Remote Similarity	0.6067	NPC167860
Remote Similarity	0.6066	NPC213530
Remote Similarity	0.6066	NPC193267
Remote Similarity	0.6059	NPC282247
Remote Similarity	0.6054	NPC123395
Remote Similarity	0.6054	NPC328928
Remote Similarity	0.6054	NPC103361
Remote Similarity	0.6051	NPC103687
Remote Similarity	0.6051	NPC132631
Remote Similarity	0.605	NPC470017
Remote Similarity	0.6046	NPC143977
Remote Similarity	0.6043	NPC326363
Remote Similarity	0.6037	NPC237740
Remote Similarity	0.6029	NPC131885
Remote Similarity	0.6028	NPC472061
Remote Similarity	0.6028	NPC218388
Remote Similarity	0.6023	NPC245816
Remote Similarity	0.6023	NPC53144
Remote Similarity	0.6023	NPC476138
Remote Similarity	0.6023	NPC135950
Remote Similarity	0.6016	NPC472289
Remote Similarity	0.6015	NPC212213
Remote Similarity	0.6015	NPC193238
Remote Similarity	0.6015	NPC316403
Remote Similarity	0.6014	NPC314056

Drug Structure

NPD6231 OpenBabel08211709092D 43 47 0 0 0 0 0 0 0 0999 V2000 4.1179 0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 -5.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3017 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3882 -3.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4063 -5.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5792 -4.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5973 -5.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8566 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 -6.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -4.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2386 -5.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 -4.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0791 -2.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 -0.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6837 -5.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 -2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8715 -4.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 -3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 -2.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 -3.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 -2.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8747 -5.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 -4.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 -3.9328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5791 -1.6274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 -1.2910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 -5.4362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 -4.6227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 -2.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 -2.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9792 -6.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -4.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1284 -4.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 39 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 30 1 0 0 0 0 12 19 2 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 27 2 0 0 0 0 14 32 1 0 0 0 0 15 31 1 0 0 0 0 15 40 1 0 0 0 0 16 27 1 0 0 0 0 16 28 2 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 21 31 1 0 0 0 0 22 25 1 0 0 0 0 22 33 2 0 0 0 0 23 26 2 0 0 0 0 23 32 1 0 0 0 0 24 29 1 0 0 0 0 24 34 2 0 0 0 0 25 30 1 0 0 0 0 25 35 2 0 0 0 0 28 32 1 0 0 0 0 36 41 1 0 0 0 0 36 42 1 0 0 0 0 37 41 1 0 0 0 0 37 43 1 0 0 0 0 38 41 2 0 0 0 0 40 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003013
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	583.16
ALogP	-1.8517
MLogP	2.45
XLogP	0.137
HDA	14
HBD	2
Rotatable Bonds	14
TPSA	191.5
RO5 Violation	1