NPASS drugs

Drug Information

Drug ID:	NPD798
Drug Name:	SPD-756
Molecular Formula:	C12H16N6O3
Canonical SMILES:	OC[C@@H]1OC[C@@H](O1)n1cnc2c1nc(=N)[nH]c2NC1CC1
Standard InCHI:	InChI=1S/C12H16N6O3/c13-12-16-10(15-6-1-2-6)9-11(17-12)18(5-14-9)7-4-20-8(3-19)21-7/h5-8,19H,1-4H2,(H3,13,15,16,17)/t7-,8-/m1/s1
Standard InCHIKey:	ATSMZGDYBPOXMZ-HTQZYQBOSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD798

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	445
0.1-0.2	23298
0.2-0.3	5648
0.3-0.4	1217
0.4-0.5	133
0.5-0.6	87
0.6-0.7	58
0.7-0.8	4
0.8-0.85	0
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	0.7209	NPC327579
Intermediate Similarity	0.7101	NPC262926
Intermediate Similarity	0.705	NPC61198
Intermediate Similarity	0.705	NPC320818
Remote Similarity	0.6835	NPC324009
Remote Similarity	0.6806	NPC186619
Remote Similarity	0.6786	NPC319221
Remote Similarity	0.6781	NPC317746
Remote Similarity	0.6735	NPC232408
Remote Similarity	0.6735	NPC64705
Remote Similarity	0.6712	NPC318590
Remote Similarity	0.6712	NPC251233
Remote Similarity	0.6712	NPC211820
Remote Similarity	0.6667	NPC129756
Remote Similarity	0.6667	NPC274384
Remote Similarity	0.6667	NPC89147
Remote Similarity	0.6667	NPC177169
Remote Similarity	0.6565	NPC313547
Remote Similarity	0.6507	NPC317821
Remote Similarity	0.6419	NPC74306
Remote Similarity	0.6419	NPC229974
Remote Similarity	0.6419	NPC315642
Remote Similarity	0.641	NPC239737
Remote Similarity	0.637	NPC30326
Remote Similarity	0.6369	NPC195140
Remote Similarity	0.6364	NPC328479
Remote Similarity	0.6358	NPC309832
Remote Similarity	0.6333	NPC21448
Remote Similarity	0.6333	NPC107374
Remote Similarity	0.6333	NPC156461
Remote Similarity	0.6312	NPC323091
Remote Similarity	0.6291	NPC189068
Remote Similarity	0.6291	NPC164665
Remote Similarity	0.6284	NPC161659
Remote Similarity	0.6284	NPC209525
Remote Similarity	0.6259	NPC33996
Remote Similarity	0.625	NPC59314
Remote Similarity	0.625	NPC219313
Remote Similarity	0.625	NPC269827
Remote Similarity	0.62	NPC314152
Remote Similarity	0.6173	NPC324484
Remote Similarity	0.6169	NPC136349
Remote Similarity	0.6154	NPC321052
Remote Similarity	0.6149	NPC14590
Remote Similarity	0.6135	NPC325906
Remote Similarity	0.6119	NPC41958
Remote Similarity	0.609	NPC185991
Remote Similarity	0.609	NPC211025
Remote Similarity	0.609	NPC85689
Remote Similarity	0.6076	NPC174802
Remote Similarity	0.6061	NPC290959
Remote Similarity	0.6051	NPC321814
Remote Similarity	0.6051	NPC472816
Remote Similarity	0.6031	NPC119133
Remote Similarity	0.6026	NPC150853
Remote Similarity	0.6016	NPC293163
Remote Similarity	0.6013	NPC212551
Remote Similarity	0.6013	NPC130586
Remote Similarity	0.6013	NPC302778
Remote Similarity	0.6013	NPC164952
Remote Similarity	0.6	NPC121222
Remote Similarity	0.6	NPC226245
Remote Similarity	0.5987	NPC161224
Remote Similarity	0.5938	NPC224076
Remote Similarity	0.5924	NPC326694
Remote Similarity	0.5918	NPC57279
Remote Similarity	0.5915	NPC109322
Remote Similarity	0.5901	NPC316618
Remote Similarity	0.5849	NPC207633
Remote Similarity	0.5824	NPC313897
Remote Similarity	0.5802	NPC476561
Remote Similarity	0.5797	NPC63433
Remote Similarity	0.5782	NPC246193
Remote Similarity	0.5758	NPC10466
Remote Similarity	0.5748	NPC51000
Remote Similarity	0.5741	NPC52238
Remote Similarity	0.5714	NPC278549
Remote Similarity	0.5714	NPC476099
Remote Similarity	0.5706	NPC311197
Remote Similarity	0.5706	NPC54320
Remote Similarity	0.5706	NPC313754
Remote Similarity	0.5679	NPC469975
Remote Similarity	0.5676	NPC104011
Remote Similarity	0.5655	NPC180493
Remote Similarity	0.562	NPC47936
Remote Similarity	0.5615	NPC320256
Remote Similarity	0.561	NPC93365
Remote Similarity	0.5607	NPC189261

Drug Structure

NPD798 OpenBabel08201723412D 25 28 0 0 1 0 0 0 0 0999 V2000 -2.0981 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 -2.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -1.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1226 -0.6522 0.0000 C 0 0 2 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 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 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 0.7431 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7698 -0.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 -1.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -0.5477 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 -3.4641 -1.0000 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 5.0788 -1.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 6 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 14 2 0 0 0 0 5 18 1 0 0 0 0 6 15 1 0 0 0 0 7 4 1 6 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 3 1 6 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 19 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001193
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	292.13
ALogP	-2.5784
MLogP	1.79
XLogP	0.489
HDA	9
HBD	4
Rotatable Bonds	5
TPSA	116.78
RO5 Violation	0