NPASS drugs

Drug Information

Drug ID:	NPD515
Drug Name:	Cyclopropavir
Molecular Formula:	C11H13N5O3
Canonical SMILES:	OCC1(CO)C/C/1=C/n1cnc2c1[nH]c(=N)nc2O
Standard InCHI:	InChI=1S/C11H13N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)2-6-1-11(6,3-17)4-18/h2,5,17-18H,1,3-4H2,(H3,12,14,15,19)/b6-2-
Standard InCHIKey:	KMUNHOKTIVSFRA-KXFIGUGUSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD515

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	171
0.1-0.2	19443
0.2-0.3	8274
0.3-0.4	2490
0.4-0.5	294
0.5-0.6	146
0.6-0.7	49
0.7-0.8	22
0.8-0.85	1
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	0.8145	NPC327579
Intermediate Similarity	0.76	NPC313547
Intermediate Similarity	0.7583	NPC59314
Intermediate Similarity	0.7574	NPC262926
Intermediate Similarity	0.7518	NPC61198
Intermediate Similarity	0.7459	NPC119133
Intermediate Similarity	0.7402	NPC63433
Intermediate Similarity	0.7381	NPC41958
Intermediate Similarity	0.7333	NPC293163
Intermediate Similarity	0.7299	NPC324009
Intermediate Similarity	0.7254	NPC186619
Intermediate Similarity	0.7246	NPC319221
Intermediate Similarity	0.7154	NPC10466
Intermediate Similarity	0.7153	NPC318590
Intermediate Similarity	0.7153	NPC211820
Intermediate Similarity	0.7153	NPC251233
Intermediate Similarity	0.7103	NPC89147
Intermediate Similarity	0.7103	NPC274384
Intermediate Similarity	0.7103	NPC317746
Intermediate Similarity	0.7103	NPC177169
Intermediate Similarity	0.7055	NPC232408
Intermediate Similarity	0.7055	NPC64705
Intermediate Similarity	0.7025	NPC320256
Remote Similarity	0.6901	NPC320818
Remote Similarity	0.6849	NPC315642
Remote Similarity	0.6849	NPC74306
Remote Similarity	0.6806	NPC30326
Remote Similarity	0.6767	NPC240084
Remote Similarity	0.6755	NPC150853
Remote Similarity	0.669	NPC57279
Remote Similarity	0.6667	NPC327613
Remote Similarity	0.6622	NPC8590
Remote Similarity	0.6535	NPC273327
Remote Similarity	0.6531	NPC129756
Remote Similarity	0.6463	NPC33996
Remote Similarity	0.6454	NPC180462
Remote Similarity	0.6438	NPC14590
Remote Similarity	0.6376	NPC317821
Remote Similarity	0.6338	NPC144223
Remote Similarity	0.6289	NPC239737
Remote Similarity	0.6279	NPC476561
Remote Similarity	0.6241	NPC109322
Remote Similarity	0.624	NPC51000
Remote Similarity	0.6209	NPC156461
Remote Similarity	0.6209	NPC21448
Remote Similarity	0.6209	NPC107374
Remote Similarity	0.6207	NPC287876
Remote Similarity	0.6197	NPC15566
Remote Similarity	0.6197	NPC248007
Remote Similarity	0.6184	NPC229974
Remote Similarity	0.6169	NPC189068
Remote Similarity	0.6169	NPC164665
Remote Similarity	0.6159	NPC209525
Remote Similarity	0.6159	NPC161659
Remote Similarity	0.6138	NPC14330
Remote Similarity	0.6129	NPC219313
Remote Similarity	0.6129	NPC269827
Remote Similarity	0.6129	NPC309832
Remote Similarity	0.6093	NPC210947
Remote Similarity	0.6078	NPC314152
Remote Similarity	0.6077	NPC326248
Remote Similarity	0.6077	NPC187191
Remote Similarity	0.6074	NPC47936
Remote Similarity	0.6061	NPC476099
Remote Similarity	0.6054	NPC470138
Remote Similarity	0.6053	NPC185903
Remote Similarity	0.6051	NPC136349
Remote Similarity	0.6043	NPC278549
Remote Similarity	0.6038	NPC321052
Remote Similarity	0.6025	NPC52238
Remote Similarity	0.6015	NPC155498
Remote Similarity	0.6	NPC174020
Remote Similarity	0.5988	NPC93365
Remote Similarity	0.5988	NPC311197
Remote Similarity	0.5988	NPC54320
Remote Similarity	0.5988	NPC313754
Remote Similarity	0.5986	NPC139776
Remote Similarity	0.5986	NPC246193
Remote Similarity	0.5985	NPC111132
Remote Similarity	0.5975	NPC185991
Remote Similarity	0.5975	NPC85689
Remote Similarity	0.5975	NPC211025
Remote Similarity	0.5963	NPC472834
Remote Similarity	0.5963	NPC469975
Remote Similarity	0.596	NPC314646
Remote Similarity	0.5948	NPC286696
Remote Similarity	0.5946	NPC235501
Remote Similarity	0.594	NPC476562
Remote Similarity	0.5938	NPC321814
Remote Similarity	0.5938	NPC328479
Remote Similarity	0.5938	NPC207633
Remote Similarity	0.5938	NPC9639
Remote Similarity	0.5938	NPC472816
Remote Similarity	0.5933	NPC126634
Remote Similarity	0.5921	NPC62151
Remote Similarity	0.5901	NPC302778
Remote Similarity	0.5901	NPC164952
Remote Similarity	0.5901	NPC130586
Remote Similarity	0.5901	NPC212551
Remote Similarity	0.5886	NPC121222
Remote Similarity	0.5878	NPC243319
Remote Similarity	0.5864	NPC174802
Remote Similarity	0.5862	NPC180493
Remote Similarity	0.5855	NPC237812
Remote Similarity	0.5855	NPC18223
Remote Similarity	0.5854	NPC195140
Remote Similarity	0.5839	NPC312187
Remote Similarity	0.5839	NPC4837
Remote Similarity	0.5828	NPC224076
Remote Similarity	0.5821	NPC476564
Remote Similarity	0.5813	NPC326694
Remote Similarity	0.5809	NPC75131
Remote Similarity	0.5793	NPC316618
Remote Similarity	0.5793	NPC226245
Remote Similarity	0.5789	NPC470140
Remote Similarity	0.5779	NPC296437
Remote Similarity	0.5779	NPC470139
Remote Similarity	0.5776	NPC161224
Remote Similarity	0.5772	NPC104011
Remote Similarity	0.5759	NPC327477
Remote Similarity	0.5752	NPC470141
Remote Similarity	0.5742	NPC470266
Remote Similarity	0.5742	NPC226184
Remote Similarity	0.5742	NPC167285
Remote Similarity	0.5742	NPC76544
Remote Similarity	0.5741	NPC282531
Remote Similarity	0.574	NPC261595
Remote Similarity	0.5733	NPC25465
Remote Similarity	0.5725	NPC329046
Remote Similarity	0.5724	NPC5707
Remote Similarity	0.5724	NPC327941
Remote Similarity	0.5714	NPC87981
Remote Similarity	0.5714	NPC199790
Remote Similarity	0.5714	NPC174114
Remote Similarity	0.5706	NPC324033
Remote Similarity	0.5706	NPC321458
Remote Similarity	0.569	NPC189261
Remote Similarity	0.5686	NPC150950
Remote Similarity	0.5686	NPC189436
Remote Similarity	0.5686	NPC125076
Remote Similarity	0.5671	NPC60537
Remote Similarity	0.5669	NPC476433
Remote Similarity	0.5669	NPC290449
Remote Similarity	0.5669	NPC476528
Remote Similarity	0.5667	NPC313514
Remote Similarity	0.5643	NPC256849
Remote Similarity	0.564	NPC222174
Remote Similarity	0.5633	NPC474986
Remote Similarity	0.5633	NPC476522
Remote Similarity	0.5633	NPC476520
Remote Similarity	0.5633	NPC476013
Remote Similarity	0.5625	NPC476408
Remote Similarity	0.5625	NPC252603
Remote Similarity	0.5621	NPC323091

Drug Structure

NPD515 OpenBabel08201723202D 24 26 0 0 0 0 0 0 0 0999 V2000 4.3304 -3.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0246 -2.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -1.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 -2.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 -2.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7677 -2.1533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 -0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5598 -1.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 -0.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 6 2 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 13 2 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	263.10
ALogP	-1.7326
MLogP	1.79
XLogP	-1.24
HDA	8
HBD	5
Rotatable Bonds	6
TPSA	126.75
RO5 Violation	0