NPASS drugs

Drug Information

Drug ID:	NPD2604
Drug Name:
Molecular Formula:	C17H23N7O5
Canonical SMILES:	OC(=N)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N=C([C@@H]1CC(=O)N(C(=N1)O)C)O
Standard InCHI:	InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1
Standard InCHIKey:	LQZAIAZUDWIVPM-SRVKXCTJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2604

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	207
0.1-0.2	22085
0.2-0.3	4372
0.3-0.4	2303
0.4-0.5	1469
0.5-0.6	394
0.6-0.7	42
0.7-0.8	9
0.8-0.85	6
0.85-0.9	2
0.9-0.95	1
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
High Similarity	0.932	NPC60537
High Similarity	0.8649	NPC327477
High Similarity	0.8562	NPC286696
Intermediate Similarity	0.8435	NPC185903
Intermediate Similarity	0.8356	NPC18223
Intermediate Similarity	0.8356	NPC237812
Intermediate Similarity	0.8243	NPC210947
Intermediate Similarity	0.8095	NPC126634
Intermediate Similarity	0.8014	NPC235501
Intermediate Similarity	0.7891	NPC470138
Intermediate Similarity	0.777	NPC25465
Intermediate Similarity	0.774	NPC180462
Intermediate Similarity	0.7682	NPC470140
Intermediate Similarity	0.7647	NPC470139
Intermediate Similarity	0.7405	NPC174020
Intermediate Similarity	0.7153	NPC327613
Intermediate Similarity	0.7133	NPC15566
Intermediate Similarity	0.7005	NPC238945
Remote Similarity	0.6962	NPC470141
Remote Similarity	0.6919	NPC201900
Remote Similarity	0.6919	NPC313504
Remote Similarity	0.6821	NPC470142
Remote Similarity	0.6783	NPC155498
Remote Similarity	0.6751	NPC54981
Remote Similarity	0.6731	NPC328924
Remote Similarity	0.6699	NPC323244
Remote Similarity	0.6685	NPC477118
Remote Similarity	0.6649	NPC477120
Remote Similarity	0.6643	NPC111132
Remote Similarity	0.6635	NPC69843
Remote Similarity	0.663	NPC477119
Remote Similarity	0.6599	NPC71238
Remote Similarity	0.6596	NPC210123
Remote Similarity	0.6458	NPC273327
Remote Similarity	0.6429	NPC197068
Remote Similarity	0.6389	NPC187191
Remote Similarity	0.6389	NPC326248
Remote Similarity	0.6378	NPC314281
Remote Similarity	0.6378	NPC40530
Remote Similarity	0.6347	NPC315642
Remote Similarity	0.6347	NPC8590
Remote Similarity	0.6347	NPC74306
Remote Similarity	0.6301	NPC321052
Remote Similarity	0.6281	NPC473376
Remote Similarity	0.6256	NPC477419
Remote Similarity	0.6256	NPC477417
Remote Similarity	0.6234	NPC278549
Remote Similarity	0.6195	NPC282247
Remote Similarity	0.6184	NPC41958
Remote Similarity	0.6182	NPC320818
Remote Similarity	0.618	NPC124276
Remote Similarity	0.6154	NPC9639
Remote Similarity	0.6121	NPC262926
Remote Similarity	0.6098	NPC320968
Remote Similarity	0.6094	NPC17059
Remote Similarity	0.6084	NPC61198
Remote Similarity	0.6039	NPC54744
Remote Similarity	0.603	NPC293917
Remote Similarity	0.6023	NPC473646
Remote Similarity	0.6023	NPC282531
Remote Similarity	0.5989	NPC472790
Remote Similarity	0.5981	NPC177996
Remote Similarity	0.5981	NPC147983
Remote Similarity	0.5979	NPC213629
Remote Similarity	0.5951	NPC476524
Remote Similarity	0.5949	NPC252603
Remote Similarity	0.5909	NPC326694
Remote Similarity	0.5906	NPC186619
Remote Similarity	0.5904	NPC324009
Remote Similarity	0.59	NPC171317
Remote Similarity	0.5896	NPC317746
Remote Similarity	0.5885	NPC477418
Remote Similarity	0.5885	NPC477420
Remote Similarity	0.5885	NPC270834
Remote Similarity	0.5879	NPC243319
Remote Similarity	0.5868	NPC319221
Remote Similarity	0.5864	NPC180493
Remote Similarity	0.5862	NPC232408
Remote Similarity	0.5862	NPC64705
Remote Similarity	0.5855	NPC228835
Remote Similarity	0.5843	NPC207633
Remote Similarity	0.5838	NPC211820
Remote Similarity	0.5838	NPC318590
Remote Similarity	0.5838	NPC251233
Remote Similarity	0.5833	NPC199790
Remote Similarity	0.5826	NPC156003
Remote Similarity	0.5822	NPC171393
Remote Similarity	0.5822	NPC295452
Remote Similarity	0.5805	NPC177169
Remote Similarity	0.5805	NPC274384
Remote Similarity	0.5805	NPC89147
Remote Similarity	0.5802	NPC109322
Remote Similarity	0.5801	NPC239737
Remote Similarity	0.5798	NPC54214
Remote Similarity	0.5797	NPC476525
Remote Similarity	0.5796	NPC148385
Remote Similarity	0.5787	NPC64216
Remote Similarity	0.5775	NPC290959
Remote Similarity	0.5762	NPC153980
Remote Similarity	0.5762	NPC59314
Remote Similarity	0.5762	NPC6865
Remote Similarity	0.5747	NPC89987
Remote Similarity	0.5742	NPC47936
Remote Similarity	0.5732	NPC313547
Remote Similarity	0.5729	NPC11126
Remote Similarity	0.5724	NPC476099
Remote Similarity	0.5714	NPC72956
Remote Similarity	0.5714	NPC476527
Remote Similarity	0.5714	NPC100321
Remote Similarity	0.5701	NPC475736
Remote Similarity	0.5701	NPC469717
Remote Similarity	0.5699	NPC91179
Remote Similarity	0.5697	NPC144223
Remote Similarity	0.5696	NPC63433
Remote Similarity	0.5689	NPC246193
Remote Similarity	0.5687	NPC471194
Remote Similarity	0.5687	NPC471193
Remote Similarity	0.5687	NPC158847
Remote Similarity	0.5686	NPC119133
Remote Similarity	0.5685	NPC313514
Remote Similarity	0.5673	NPC54420
Remote Similarity	0.5668	NPC325906
Remote Similarity	0.5665	NPC226184
Remote Similarity	0.5665	NPC473640
Remote Similarity	0.5665	NPC167285
Remote Similarity	0.5665	NPC76544
Remote Similarity	0.5659	NPC475506
Remote Similarity	0.5659	NPC54537
Remote Similarity	0.5656	NPC477634
Remote Similarity	0.5635	NPC94752
Remote Similarity	0.5631	NPC155143
Remote Similarity	0.5628	NPC477714
Remote Similarity	0.5619	NPC162860
Remote Similarity	0.5619	NPC16659
Remote Similarity	0.5619	NPC478158
Remote Similarity	0.5616	NPC475286
Remote Similarity	0.5616	NPC174281
Remote Similarity	0.5615	NPC324484
Remote Similarity	0.5612	NPC469814
Remote Similarity	0.5607	NPC471192
Remote Similarity	0.56	NPC477633

Drug Structure

NPD2604 OpenBabel08211702172D 34 36 0 0 1 0 0 0 0 0999 V2000 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.7321 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 3.5055 -2.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 -4.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5878 0.8090 0.0000 C 0 0 1 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 6.2788 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.0000 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 5.3006 1.9680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 -3.6808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9067 -3.5116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 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 6.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9479 2.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9916 2.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8849 -3.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6389 3.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 12 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 19 2 0 0 0 0 8 20 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 1 0 0 0 10 22 1 0 0 0 0 11 5 1 6 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 6 0 0 0 12 24 1 0 0 0 0 13 23 1 0 0 0 0 13 25 2 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 21 2 3 0 0 0 15 27 1 0 0 0 0 16 24 1 0 0 0 0 16 28 2 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 20 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 29 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001374
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	114750
ChEBI
CAS Number

Drug Properties

Molecular Weight	405.18
ALogP	-2.0594
MLogP	2.01
XLogP	-1.456
HDA	12
HBD	5
Rotatable Bonds	11
TPSA	178.56
RO5 Violation	1