NPASS drugs

Drug Information

Drug ID:	NPD1732
Drug Name:	INO-8875
Molecular Formula:	C15H20N6O6
Canonical SMILES:	O=N(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC1CCCC1
Standard InCHI:	InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
Standard InCHIKey:	AQLVRTWKJDTWQQ-SDBHATRESA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1732

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	534
0.1-0.2	22144
0.2-0.3	4886
0.3-0.4	2602
0.4-0.5	530
0.5-0.6	82
0.6-0.7	32
0.7-0.8	30
0.8-0.85	17
0.85-0.9	23
0.9-0.95	10
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	0.9231	NPC107374
High Similarity	0.9231	NPC21448
High Similarity	0.9231	NPC156461
High Similarity	0.9167	NPC189068
High Similarity	0.9167	NPC164665
High Similarity	0.9103	NPC219313
High Similarity	0.9103	NPC269827
High Similarity	0.9103	NPC309832
High Similarity	0.9091	NPC229974
High Similarity	0.9067	NPC239737
High Similarity	0.8951	NPC161659
High Similarity	0.8951	NPC209525
High Similarity	0.8859	NPC85689
High Similarity	0.8859	NPC185991
High Similarity	0.8859	NPC211025
High Similarity	0.8828	NPC314152
High Similarity	0.8819	NPC317821
High Similarity	0.8808	NPC174802
High Similarity	0.88	NPC321814
High Similarity	0.88	NPC472816
High Similarity	0.8758	NPC195140
High Similarity	0.8742	NPC130586
High Similarity	0.8742	NPC212551
High Similarity	0.8742	NPC302778
High Similarity	0.8742	NPC164952
High Similarity	0.8693	NPC226245
High Similarity	0.8658	NPC121222
High Similarity	0.8627	NPC224076
High Similarity	0.8609	NPC161224
High Similarity	0.8571	NPC316618
High Similarity	0.8553	NPC328479
High Similarity	0.8553	NPC207633
High Similarity	0.8535	NPC323091
Intermediate Similarity	0.8493	NPC129756
Intermediate Similarity	0.8421	NPC150853
Intermediate Similarity	0.8355	NPC136349
Intermediate Similarity	0.8333	NPC313754
Intermediate Similarity	0.8333	NPC54320
Intermediate Similarity	0.8333	NPC311197
Intermediate Similarity	0.8269	NPC52238
Intermediate Similarity	0.825	NPC324484
Intermediate Similarity	0.821	NPC290959
Intermediate Similarity	0.8199	NPC325906
Intermediate Similarity	0.8176	NPC33996
Intermediate Similarity	0.8163	NPC320818
Intermediate Similarity	0.8121	NPC326529
Intermediate Similarity	0.8101	NPC93365
Intermediate Similarity	0.8072	NPC319100
Intermediate Similarity	0.8072	NPC324198
Intermediate Similarity	0.8012	NPC313897
Intermediate Similarity	0.7988	NPC326082
Intermediate Similarity	0.7975	NPC261595
Intermediate Similarity	0.7964	NPC189261
Intermediate Similarity	0.7927	NPC324033
Intermediate Similarity	0.7927	NPC321458
Intermediate Similarity	0.78	NPC61198
Intermediate Similarity	0.7733	NPC262926
Intermediate Similarity	0.7625	NPC321052
Intermediate Similarity	0.7557	NPC313514
Intermediate Similarity	0.755	NPC319221
Intermediate Similarity	0.7516	NPC89147
Intermediate Similarity	0.7516	NPC274384
Intermediate Similarity	0.75	NPC74306
Intermediate Similarity	0.75	NPC315642
Intermediate Similarity	0.7483	NPC324009
Intermediate Similarity	0.7468	NPC30326
Intermediate Similarity	0.7468	NPC64705
Intermediate Similarity	0.7468	NPC232408
Intermediate Similarity	0.7452	NPC251233
Intermediate Similarity	0.7452	NPC211820
Intermediate Similarity	0.7436	NPC186619
Intermediate Similarity	0.7405	NPC317746
Intermediate Similarity	0.7405	NPC177169
Intermediate Similarity	0.7386	NPC24589
Intermediate Similarity	0.736	NPC78941
Intermediate Similarity	0.736	NPC282458
Intermediate Similarity	0.7342	NPC318590
Intermediate Similarity	0.7178	NPC326694
Intermediate Similarity	0.716	NPC14590
Intermediate Similarity	0.7035	NPC33382
Remote Similarity	0.6994	NPC168702
Remote Similarity	0.6994	NPC125659
Remote Similarity	0.6914	NPC222174
Remote Similarity	0.6895	NPC276373
Remote Similarity	0.6859	NPC5802
Remote Similarity	0.6823	NPC157821
Remote Similarity	0.6815	NPC57279
Remote Similarity	0.6802	NPC321393
Remote Similarity	0.68	NPC327579
Remote Similarity	0.6795	NPC104011
Remote Similarity	0.6795	NPC246193
Remote Similarity	0.6683	NPC250178
Remote Similarity	0.6483	NPC476564
Remote Similarity	0.6445	NPC160666
Remote Similarity	0.6389	NPC87981
Remote Similarity	0.6389	NPC174114
Remote Similarity	0.6381	NPC107160
Remote Similarity	0.6376	NPC4837
Remote Similarity	0.6376	NPC312187
Remote Similarity	0.6375	NPC287876
Remote Similarity	0.6369	NPC248007
Remote Similarity	0.6313	NPC103388
Remote Similarity	0.6312	NPC14330
Remote Similarity	0.6291	NPC21461
Remote Similarity	0.6259	NPC18335
Remote Similarity	0.6178	NPC139776
Remote Similarity	0.6136	NPC472834
Remote Similarity	0.6129	NPC158055
Remote Similarity	0.6043	NPC164845
Remote Similarity	0.6039	NPC313547
Remote Similarity	0.6026	NPC68938
Remote Similarity	0.6023	NPC217656
Remote Similarity	0.5901	NPC109322
Remote Similarity	0.5896	NPC89139
Remote Similarity	0.5886	NPC244700
Remote Similarity	0.5839	NPC5707
Remote Similarity	0.5823	NPC189314
Remote Similarity	0.5793	NPC180462
Remote Similarity	0.5789	NPC296437
Remote Similarity	0.5778	NPC60537
Remote Similarity	0.5756	NPC470266
Remote Similarity	0.5739	NPC476408
Remote Similarity	0.5698	NPC210947
Remote Similarity	0.5695	NPC476561
Remote Similarity	0.569	NPC476433
Remote Similarity	0.569	NPC476528
Remote Similarity	0.5682	NPC327477
Remote Similarity	0.5671	NPC180493
Remote Similarity	0.5663	NPC265111
Remote Similarity	0.5659	NPC472833
Remote Similarity	0.5657	NPC476013
Remote Similarity	0.5657	NPC476520
Remote Similarity	0.5657	NPC474986
Remote Similarity	0.5657	NPC476522
Remote Similarity	0.5652	NPC324815
Remote Similarity	0.5625	NPC476521
Remote Similarity	0.5621	NPC476099
Remote Similarity	0.5619	NPC473585

Drug Structure

NPD1732 OpenBabel08211701082D 30 33 0 0 1 0 0 0 0 0999 V2000 -7.0112 -2.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5112 -1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0331 -2.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8421 -0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3305 -2.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9285 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3305 -0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -1.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3364 -1.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1965 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1965 -2.1303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 -2.1303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 0.3478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0625 -0.6303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 -0.4612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5021 -0.2743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 -2.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 -2.4487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3112 -0.8621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5886 -0.6810 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 -5.0625 0.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -2.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -3.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 8 1 0 0 0 0 4 8 1 0 0 0 0 5 26 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 18 2 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 9 5 1 6 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 1 0 0 0 12 15 1 0 0 0 0 12 23 1 1 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 20 1 6 0 0 0 15 27 1 0 0 0 0 19 28 1 0 0 0 0 21 24 2 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001403
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	380.14
ALogP	-2.7059
MLogP	1.79
XLogP	0.363
HDA	8
HBD	3
Rotatable Bonds	8
TPSA	160.37
RO5 Violation	0