NPASS drugs

Drug Information

Drug ID:	NPD7605
Drug Name:	rupintrivir
Molecular Formula:	C31H39FN4O7
Canonical SMILES:	CCOC(=O)/C=C/[C@H](C[C@@H]1CCN=C1O)N=C([C@H](Cc1ccc(cc1)F)CC(=O)[C@H](C(C)C)NC(=O)c1noc(c1)C)O
Standard InCHI:	InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1
Standard InCHIKey:	CAYJBRBGZBCZKO-BHGBQCOSSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7605

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	222
0.1-0.2	1424
0.2-0.3	6433
0.3-0.4	8272
0.4-0.5	11008
0.5-0.6	2850
0.6-0.7	681
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	0.6957	NPC194740
Remote Similarity	0.6935	NPC189116
Remote Similarity	0.691	NPC284888
Remote Similarity	0.6907	NPC477585
Remote Similarity	0.6907	NPC477588
Remote Similarity	0.6907	NPC477586
Remote Similarity	0.6907	NPC477590
Remote Similarity	0.687	NPC319232
Remote Similarity	0.687	NPC24370
Remote Similarity	0.6822	NPC477587
Remote Similarity	0.6822	NPC477589
Remote Similarity	0.6767	NPC118559
Remote Similarity	0.6767	NPC304307
Remote Similarity	0.6767	NPC124920
Remote Similarity	0.6767	NPC34580
Remote Similarity	0.6738	NPC100547
Remote Similarity	0.6712	NPC270918
Remote Similarity	0.6709	NPC322135
Remote Similarity	0.6709	NPC223409
Remote Similarity	0.6709	NPC95240
Remote Similarity	0.6696	NPC322064
Remote Similarity	0.6695	NPC323752
Remote Similarity	0.6695	NPC261251
Remote Similarity	0.6681	NPC14288
Remote Similarity	0.668	NPC316224
Remote Similarity	0.6667	NPC478141
Remote Similarity	0.6667	NPC471197
Remote Similarity	0.6653	NPC321592
Remote Similarity	0.6653	NPC54803
Remote Similarity	0.6652	NPC214142
Remote Similarity	0.6652	NPC323969
Remote Similarity	0.6652	NPC477979
Remote Similarity	0.6638	NPC471198
Remote Similarity	0.6636	NPC471944
Remote Similarity	0.6624	NPC323198
Remote Similarity	0.6623	NPC148183
Remote Similarity	0.6623	NPC85702
Remote Similarity	0.6623	NPC152768
Remote Similarity	0.6622	NPC14339
Remote Similarity	0.6609	NPC74360
Remote Similarity	0.6609	NPC313804
Remote Similarity	0.6609	NPC315804
Remote Similarity	0.6597	NPC33064
Remote Similarity	0.6597	NPC245055
Remote Similarity	0.6594	NPC244425
Remote Similarity	0.6594	NPC15384
Remote Similarity	0.6592	NPC472286
Remote Similarity	0.6592	NPC472287
Remote Similarity	0.6585	NPC181081
Remote Similarity	0.6583	NPC82472
Remote Similarity	0.6582	NPC196718
Remote Similarity	0.6582	NPC102593
Remote Similarity	0.658	NPC472099
Remote Similarity	0.6577	NPC317572
Remote Similarity	0.6569	NPC52059
Remote Similarity	0.6569	NPC470069
Remote Similarity	0.6565	NPC303658
Remote Similarity	0.656	NPC102592
Remote Similarity	0.656	NPC79356
Remote Similarity	0.6558	NPC174629
Remote Similarity	0.6545	NPC293917
Remote Similarity	0.6538	NPC122886
Remote Similarity	0.6522	NPC312645
Remote Similarity	0.6515	NPC101350
Remote Similarity	0.6513	NPC475196
Remote Similarity	0.6507	NPC50562
Remote Similarity	0.65	NPC472284
Remote Similarity	0.65	NPC272549
Remote Similarity	0.6498	NPC204970
Remote Similarity	0.6495	NPC194040
Remote Similarity	0.6493	NPC39822
Remote Similarity	0.6491	NPC473493
Remote Similarity	0.6489	NPC321428
Remote Similarity	0.6484	NPC245916
Remote Similarity	0.6481	NPC2395
Remote Similarity	0.648	NPC478083
Remote Similarity	0.6478	NPC67658
Remote Similarity	0.6478	NPC74969
Remote Similarity	0.6473	NPC235685
Remote Similarity	0.6471	NPC103361
Remote Similarity	0.6466	NPC269270
Remote Similarity	0.6462	NPC28368
Remote Similarity	0.646	NPC285192
Remote Similarity	0.6456	NPC471762
Remote Similarity	0.6452	NPC138370
Remote Similarity	0.645	NPC305984
Remote Similarity	0.6449	NPC282103
Remote Similarity	0.6444	NPC313280
Remote Similarity	0.6438	NPC243626
Remote Similarity	0.6438	NPC14686
Remote Similarity	0.6429	NPC476098
Remote Similarity	0.6426	NPC122436
Remote Similarity	0.6422	NPC248601
Remote Similarity	0.6419	NPC472098
Remote Similarity	0.6419	NPC219087
Remote Similarity	0.6416	NPC471155
Remote Similarity	0.6416	NPC472538
Remote Similarity	0.6416	NPC183777
Remote Similarity	0.6414	NPC186351
Remote Similarity	0.6414	NPC157931
Remote Similarity	0.6414	NPC478078
Remote Similarity	0.6411	NPC165964
Remote Similarity	0.6409	NPC472293
Remote Similarity	0.6405	NPC28945
Remote Similarity	0.6405	NPC15801
Remote Similarity	0.6405	NPC184680
Remote Similarity	0.6402	NPC260434
Remote Similarity	0.64	NPC132539
Remote Similarity	0.6398	NPC235885
Remote Similarity	0.6396	NPC472296
Remote Similarity	0.6396	NPC472297
Remote Similarity	0.6395	NPC168209
Remote Similarity	0.6394	NPC472118
Remote Similarity	0.6393	NPC45850
Remote Similarity	0.6393	NPC472210
Remote Similarity	0.6393	NPC247735
Remote Similarity	0.6393	NPC81802
Remote Similarity	0.6393	NPC472295
Remote Similarity	0.6393	NPC269886
Remote Similarity	0.6391	NPC89508
Remote Similarity	0.639	NPC182222
Remote Similarity	0.6388	NPC270241
Remote Similarity	0.6388	NPC39679
Remote Similarity	0.6387	NPC66777
Remote Similarity	0.6386	NPC67401
Remote Similarity	0.6385	NPC270301
Remote Similarity	0.6383	NPC220851
Remote Similarity	0.6382	NPC300596
Remote Similarity	0.6382	NPC237649
Remote Similarity	0.6381	NPC13367
Remote Similarity	0.6379	NPC470785
Remote Similarity	0.6379	NPC470784
Remote Similarity	0.6375	NPC207686
Remote Similarity	0.6373	NPC63210
Remote Similarity	0.6373	NPC97380
Remote Similarity	0.6373	NPC263709
Remote Similarity	0.6373	NPC310403
Remote Similarity	0.6373	NPC148468
Remote Similarity	0.6373	NPC243673
Remote Similarity	0.6372	NPC225400
Remote Similarity	0.6372	NPC313796
Remote Similarity	0.6372	NPC313345
Remote Similarity	0.6372	NPC315638
Remote Similarity	0.6372	NPC314855
Remote Similarity	0.6372	NPC299806
Remote Similarity	0.6371	NPC63971
Remote Similarity	0.6371	NPC91868
Remote Similarity	0.6368	NPC128115
Remote Similarity	0.6364	NPC477549
Remote Similarity	0.6364	NPC314222
Remote Similarity	0.6364	NPC196449
Remote Similarity	0.6364	NPC230313
Remote Similarity	0.6364	NPC202812
Remote Similarity	0.636	NPC478158
Remote Similarity	0.636	NPC471561
Remote Similarity	0.6359	NPC63199
Remote Similarity	0.6359	NPC102338
Remote Similarity	0.6359	NPC196251
Remote Similarity	0.6359	NPC111602
Remote Similarity	0.6356	NPC134848
Remote Similarity	0.6352	NPC475816
Remote Similarity	0.6351	NPC100863
Remote Similarity	0.6349	NPC220852
Remote Similarity	0.6348	NPC12344
Remote Similarity	0.6348	NPC110182
Remote Similarity	0.6344	NPC478075
Remote Similarity	0.6344	NPC314297
Remote Similarity	0.6344	NPC470786
Remote Similarity	0.6344	NPC315545
Remote Similarity	0.6343	NPC282092
Remote Similarity	0.6337	NPC184225
Remote Similarity	0.6337	NPC469903
Remote Similarity	0.6336	NPC330009
Remote Similarity	0.6336	NPC469928
Remote Similarity	0.6336	NPC470001
Remote Similarity	0.6336	NPC470002
Remote Similarity	0.6335	NPC472116
Remote Similarity	0.633	NPC283207
Remote Similarity	0.633	NPC473008
Remote Similarity	0.6329	NPC61004
Remote Similarity	0.6329	NPC21638
Remote Similarity	0.6322	NPC475619
Remote Similarity	0.632	NPC316110
Remote Similarity	0.632	NPC54744
Remote Similarity	0.632	NPC315893
Remote Similarity	0.632	NPC313587
Remote Similarity	0.632	NPC472291
Remote Similarity	0.632	NPC151781
Remote Similarity	0.632	NPC74562
Remote Similarity	0.632	NPC316181
Remote Similarity	0.6318	NPC267343
Remote Similarity	0.6318	NPC311906
Remote Similarity	0.6316	NPC171787
Remote Similarity	0.6314	NPC243633
Remote Similarity	0.6314	NPC175150
Remote Similarity	0.6313	NPC4910
Remote Similarity	0.6313	NPC278434
Remote Similarity	0.6311	NPC472121
Remote Similarity	0.6306	NPC473814
Remote Similarity	0.6306	NPC316282

Drug Structure

NPD7605 OpenBabel08211712022D 46 48 0 0 1 0 0 0 0 0999 V2000 -13.2070 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3410 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0109 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8769 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0109 1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7429 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7429 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6565 -2.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3256 -3.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8769 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7429 -3.2024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2788 -1.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8769 1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8769 -1.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6090 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -1.7024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8475 -4.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7429 1.7976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.8256 -4.4049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0109 -1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6090 1.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1043 -4.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 -2.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -2.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4750 -0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -0.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3122 -5.8442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 -3.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 42 1 0 0 0 0 6 8 1 0 0 0 0 6 20 2 0 0 0 0 7 9 2 0 0 0 0 7 20 1 0 0 0 0 8 23 2 0 0 0 0 9 23 1 0 0 0 0 10 11 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 25 1 0 0 0 0 15 20 1 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 19 43 1 0 0 0 0 21 16 1 1 0 0 0 21 29 1 0 0 0 0 22 15 1 6 0 0 0 22 30 1 0 0 0 0 23 32 1 0 0 0 0 24 10 1 1 0 0 0 24 34 1 0 0 0 0 25 31 1 0 0 0 0 25 36 2 0 0 0 0 26 28 1 0 0 0 0 26 37 2 0 0 0 0 27 38 2 0 0 0 0 27 42 1 0 0 0 0 28 18 1 1 0 0 0 28 35 1 0 0 0 0 29 33 2 0 0 0 0 29 39 1 0 0 0 0 30 34 2 3 0 0 0 30 40 1 0 0 0 0 31 35 1 0 0 0 0 31 41 2 0 0 0 0 35 44 1 0 0 0 0 36 43 1 0 0 0 0 39 45 1 0 0 0 0 40 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016464
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	598.28
ALogP	0.4009
MLogP	3.55
XLogP	4.284
HDA	9
HBD	3
Rotatable Bonds	24
TPSA	163.68
RO5 Violation	1