NPASS drugs

Drug Information

Drug ID:	NPD9605
Drug Name:	Mizoribine
Molecular Formula:	C9H13N3O6
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(c1O)C(=O)N
Standard InCHI:	InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1
Standard InCHIKey:	HZQDCMWJEBCWBR-UUOKFMHZSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9605

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	389
0.1-0.2	19767
0.2-0.3	7469
0.3-0.4	2740
0.4-0.5	366
0.5-0.6	75
0.6-0.7	48
0.7-0.8	34
0.8-0.85	1
0.85-0.9	1
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
High Similarity	0.8523	NPC326694
Intermediate Similarity	0.8411	NPC321052
Intermediate Similarity	0.7651	NPC320818
Intermediate Similarity	0.7516	NPC54320
Intermediate Similarity	0.7516	NPC311197
Intermediate Similarity	0.7516	NPC313754
Intermediate Similarity	0.7453	NPC52238
Intermediate Similarity	0.7417	NPC61198
Intermediate Similarity	0.7351	NPC262926
Intermediate Similarity	0.7325	NPC164665
Intermediate Similarity	0.732	NPC30326
Intermediate Similarity	0.7285	NPC319221
Intermediate Similarity	0.7261	NPC21448
Intermediate Similarity	0.7261	NPC156461
Intermediate Similarity	0.7261	NPC107374
Intermediate Similarity	0.7219	NPC324009
Intermediate Similarity	0.7215	NPC189068
Intermediate Similarity	0.7202	NPC261595
Intermediate Similarity	0.717	NPC219313
Intermediate Similarity	0.717	NPC309832
Intermediate Similarity	0.717	NPC269827
Intermediate Similarity	0.716	NPC324033
Intermediate Similarity	0.716	NPC321458
Intermediate Similarity	0.7134	NPC315642
Intermediate Similarity	0.7134	NPC229974
Intermediate Similarity	0.7134	NPC74306
Intermediate Similarity	0.7089	NPC211820
Intermediate Similarity	0.7089	NPC251233
Intermediate Similarity	0.707	NPC186619
Intermediate Similarity	0.7044	NPC177169
Intermediate Similarity	0.7044	NPC274384
Intermediate Similarity	0.7044	NPC89147
Intermediate Similarity	0.7006	NPC161659
Intermediate Similarity	0.7006	NPC209525
Intermediate Similarity	0.7	NPC232408
Intermediate Similarity	0.7	NPC64705
Remote Similarity	0.6994	NPC85689
Remote Similarity	0.6994	NPC211025
Remote Similarity	0.6994	NPC185991
Remote Similarity	0.6981	NPC318590
Remote Similarity	0.6951	NPC321814
Remote Similarity	0.6951	NPC472816
Remote Similarity	0.6937	NPC317746
Remote Similarity	0.6918	NPC314152
Remote Similarity	0.6909	NPC212551
Remote Similarity	0.6909	NPC164952
Remote Similarity	0.6909	NPC302778
Remote Similarity	0.6909	NPC130586
Remote Similarity	0.6899	NPC317821
Remote Similarity	0.6867	NPC174802
Remote Similarity	0.6826	NPC224076
Remote Similarity	0.681	NPC121222
Remote Similarity	0.6786	NPC239737
Remote Similarity	0.6786	NPC316618
Remote Similarity	0.6786	NPC226245
Remote Similarity	0.6747	NPC207633
Remote Similarity	0.6689	NPC109322
Remote Similarity	0.6687	NPC161224
Remote Similarity	0.6627	NPC150853
Remote Similarity	0.6625	NPC129756
Remote Similarity	0.659	NPC323091
Remote Similarity	0.6566	NPC136349
Remote Similarity	0.6552	NPC324484
Remote Similarity	0.6534	NPC290959
Remote Similarity	0.6514	NPC325906
Remote Similarity	0.645	NPC328479
Remote Similarity	0.6437	NPC14590
Remote Similarity	0.6429	NPC180493
Remote Similarity	0.6424	NPC327579
Remote Similarity	0.6358	NPC33996
Remote Similarity	0.6354	NPC189261
Remote Similarity	0.6298	NPC326529
Remote Similarity	0.6264	NPC319100
Remote Similarity	0.6264	NPC195140
Remote Similarity	0.6264	NPC324198
Remote Similarity	0.6223	NPC78941
Remote Similarity	0.6223	NPC282458
Remote Similarity	0.6216	NPC47936
Remote Similarity	0.6207	NPC93365
Remote Similarity	0.6167	NPC326082
Remote Similarity	0.6081	NPC75131
Remote Similarity	0.6064	NPC24589
Remote Similarity	0.6026	NPC256849
Remote Similarity	0.6026	NPC303899
Remote Similarity	0.5974	NPC278549
Remote Similarity	0.5946	NPC313897
Remote Similarity	0.593	NPC276373
Remote Similarity	0.5922	NPC321393
Remote Similarity	0.59	NPC5802
Remote Similarity	0.5871	NPC157821
Remote Similarity	0.5819	NPC60537
Remote Similarity	0.5796	NPC252603
Remote Similarity	0.5779	NPC199790
Remote Similarity	0.5749	NPC470140
Remote Similarity	0.5742	NPC148385
Remote Similarity	0.574	NPC210947
Remote Similarity	0.574	NPC470139
Remote Similarity	0.5732	NPC158847
Remote Similarity	0.5707	NPC33382
Remote Similarity	0.5689	NPC126634
Remote Similarity	0.5676	NPC125659
Remote Similarity	0.5676	NPC168702
Remote Similarity	0.5665	NPC174020
Remote Similarity	0.5641	NPC313514
Remote Similarity	0.5621	NPC470141
Remote Similarity	0.5617	NPC248007
Remote Similarity	0.5615	NPC222174
Remote Similarity	0.5614	NPC167285
Remote Similarity	0.5614	NPC76544
Remote Similarity	0.5614	NPC226184

Drug Structure

NPD9605 OpenBabel08211713452D 24 25 0 0 1 0 0 0 0 0999 V2000 1.7796 -0.0933 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 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1226 0.3478 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 -3.7917 1.0909 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 -0.7431 -0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7698 0.8830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3305 -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 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 -3.4827 2.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 1.3184 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 -5.0788 -0.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4390 1.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5021 -0.2743 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 -1.8364 -2.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 2.1844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 2 12 1 0 0 0 0 3 1 1 6 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 1 0 0 0 6 9 1 0 0 0 0 6 15 1 1 0 0 0 7 10 1 0 0 0 0 7 16 2 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 6 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 17 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001404
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	104762
ChEBI
CAS Number

Drug Properties

Molecular Weight	259.08
ALogP	-2.6243
MLogP	1.46
XLogP	-1.962
HDA	8
HBD	5
Rotatable Bonds	8
TPSA	151.06
RO5 Violation	0