NPASS drugs

Drug Information

Drug ID:	NPD1750
Drug Name:
Molecular Formula:	C15H21N5O5
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@H]1CCC[C@@H]1O
Standard InCHI:	InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9+,11+,12+,15+/m0/s1
Standard InCHIKey:	GYWXTRVEUURNEW-TVDBPQCTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1750

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	500
0.1-0.2	21732
0.2-0.3	5219
0.3-0.4	2640
0.4-0.5	597
0.5-0.6	89
0.6-0.7	29
0.7-0.8	29
0.8-0.85	19
0.85-0.9	19
0.9-0.95	17
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	0.9429	NPC107374
High Similarity	0.9429	NPC21448
High Similarity	0.9429	NPC156461
High Similarity	0.9362	NPC189068
High Similarity	0.9362	NPC164665
High Similarity	0.9296	NPC269827
High Similarity	0.9296	NPC219313
High Similarity	0.9296	NPC309832
High Similarity	0.9286	NPC229974
High Similarity	0.9252	NPC239737
High Similarity	0.9143	NPC161659
High Similarity	0.9143	NPC209525
High Similarity	0.9041	NPC185991
High Similarity	0.9041	NPC211025
High Similarity	0.9041	NPC85689
High Similarity	0.9014	NPC314152
High Similarity	0.9007	NPC317821
High Similarity	0.8986	NPC174802
High Similarity	0.898	NPC321814
High Similarity	0.898	NPC472816
High Similarity	0.8933	NPC195140
High Similarity	0.8919	NPC164952
High Similarity	0.8919	NPC130586
High Similarity	0.8919	NPC212551
High Similarity	0.8919	NPC302778
High Similarity	0.8867	NPC226245
High Similarity	0.8836	NPC121222
High Similarity	0.88	NPC224076
High Similarity	0.8784	NPC161224
High Similarity	0.8742	NPC316618
High Similarity	0.8725	NPC328479
High Similarity	0.8725	NPC207633
High Similarity	0.8701	NPC323091
High Similarity	0.8671	NPC129756
High Similarity	0.8591	NPC150853
High Similarity	0.8523	NPC136349
Intermediate Similarity	0.8497	NPC311197
Intermediate Similarity	0.8497	NPC313754
Intermediate Similarity	0.8497	NPC54320
Intermediate Similarity	0.8431	NPC52238
Intermediate Similarity	0.8408	NPC324484
Intermediate Similarity	0.8377	NPC93365
Intermediate Similarity	0.8365	NPC290959
Intermediate Similarity	0.8354	NPC325906
Intermediate Similarity	0.8345	NPC33996
Intermediate Similarity	0.8333	NPC320818
Intermediate Similarity	0.8272	NPC326529
Intermediate Similarity	0.8221	NPC324198
Intermediate Similarity	0.8221	NPC319100
Intermediate Similarity	0.816	NPC313897
Intermediate Similarity	0.8137	NPC326082
Intermediate Similarity	0.8125	NPC261595
Intermediate Similarity	0.811	NPC189261
Intermediate Similarity	0.8075	NPC321458
Intermediate Similarity	0.8075	NPC324033
Intermediate Similarity	0.7959	NPC61198
Intermediate Similarity	0.7891	NPC262926
Intermediate Similarity	0.7771	NPC321052
Intermediate Similarity	0.7703	NPC319221
Intermediate Similarity	0.7688	NPC313514
Intermediate Similarity	0.7662	NPC274384
Intermediate Similarity	0.7662	NPC89147
Intermediate Similarity	0.7647	NPC315642
Intermediate Similarity	0.7647	NPC74306
Intermediate Similarity	0.7635	NPC324009
Intermediate Similarity	0.7616	NPC30326
Intermediate Similarity	0.7613	NPC232408
Intermediate Similarity	0.7613	NPC64705
Intermediate Similarity	0.7597	NPC251233
Intermediate Similarity	0.7597	NPC211820
Intermediate Similarity	0.7582	NPC186619
Intermediate Similarity	0.7548	NPC317746
Intermediate Similarity	0.7548	NPC177169
Intermediate Similarity	0.7514	NPC24589
Intermediate Similarity	0.7486	NPC282458
Intermediate Similarity	0.7486	NPC78941
Intermediate Similarity	0.7484	NPC318590
Intermediate Similarity	0.7312	NPC326694
Intermediate Similarity	0.7289	NPC14590
Intermediate Similarity	0.716	NPC33382
Intermediate Similarity	0.7118	NPC168702
Intermediate Similarity	0.7118	NPC125659
Intermediate Similarity	0.7035	NPC222174
Intermediate Similarity	0.7005	NPC276373
Remote Similarity	0.6968	NPC5802
Remote Similarity	0.6948	NPC57279
Remote Similarity	0.6939	NPC327579
Remote Similarity	0.6931	NPC157821
Remote Similarity	0.6928	NPC246193
Remote Similarity	0.6928	NPC104011
Remote Similarity	0.6923	NPC321393
Remote Similarity	0.6784	NPC250178
Remote Similarity	0.662	NPC476564
Remote Similarity	0.6538	NPC160666
Remote Similarity	0.6525	NPC174114
Remote Similarity	0.6525	NPC87981
Remote Similarity	0.6507	NPC4837
Remote Similarity	0.6507	NPC312187
Remote Similarity	0.6497	NPC287876
Remote Similarity	0.6494	NPC248007
Remote Similarity	0.6473	NPC107160
Remote Similarity	0.6433	NPC14330
Remote Similarity	0.641	NPC103388
Remote Similarity	0.6389	NPC18335
Remote Similarity	0.6381	NPC21461
Remote Similarity	0.6299	NPC139776
Remote Similarity	0.6243	NPC472834
Remote Similarity	0.6215	NPC158055
Remote Similarity	0.6159	NPC313547
Remote Similarity	0.6144	NPC68938
Remote Similarity	0.6141	NPC164845
Remote Similarity	0.6131	NPC217656
Remote Similarity	0.6013	NPC109322
Remote Similarity	0.5988	NPC244700
Remote Similarity	0.5949	NPC5707
Remote Similarity	0.5935	NPC189314
Remote Similarity	0.5906	NPC89139
Remote Similarity	0.5901	NPC180462
Remote Similarity	0.5893	NPC296437
Remote Similarity	0.5876	NPC60537
Remote Similarity	0.5858	NPC470266
Remote Similarity	0.5811	NPC476561
Remote Similarity	0.5799	NPC210947
Remote Similarity	0.5789	NPC476528
Remote Similarity	0.5789	NPC476433
Remote Similarity	0.578	NPC327477
Remote Similarity	0.5776	NPC180493
Remote Similarity	0.5756	NPC476520
Remote Similarity	0.5756	NPC476522
Remote Similarity	0.5756	NPC474986
Remote Similarity	0.5756	NPC476013
Remote Similarity	0.5754	NPC472833
Remote Similarity	0.5751	NPC265111
Remote Similarity	0.5747	NPC476408
Remote Similarity	0.5733	NPC476099
Remote Similarity	0.5727	NPC324815
Remote Similarity	0.5723	NPC476521
Remote Similarity	0.5707	NPC473585
Remote Similarity	0.5676	NPC293163
Remote Similarity	0.5667	NPC59314
Remote Similarity	0.5659	NPC472832
Remote Similarity	0.5659	NPC18308
Remote Similarity	0.5658	NPC314774
Remote Similarity	0.5658	NPC315126
Remote Similarity	0.5632	NPC174020

Drug Structure

NPD1750 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 6.0331 -2.1249 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 -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 1 0 0 0 0 0 0 0 0 0 6.8421 -0.7236 0.0000 C 0 0 1 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 -2.5886 -0.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 0.2545 0.0000 O 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 -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 -2.4841 -1.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3069 0.9237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0182 -3.1723 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 7 1 0 0 0 0 3 8 1 0 0 0 0 4 21 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 18 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 6 0 0 0 8 22 1 1 0 0 0 9 4 1 1 0 0 0 9 11 1 0 0 0 0 9 25 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 23 1 6 0 0 0 12 15 1 0 0 0 0 12 24 1 6 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 1 0 0 0 15 25 1 0 0 0 0 19 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007524
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9884817
ChEBI
CAS Number

Drug Properties

Molecular Weight	351.15
ALogP	-3.3747
MLogP	2.01
XLogP	-0.761
HDA	10
HBD	5
Rotatable Bonds	8
TPSA	145.78
RO5 Violation	0