NPASS drugs

Drug Information

Drug ID:	NPD799
Drug Name:	St1535
Molecular Formula:	C12H16N8
Canonical SMILES:	CCCCc1nc(N)c2c(n1)n(C)c(n2)n1nccn1
Standard InCHI:	InChI=1S/C12H16N8/c1-3-4-5-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-6-7-15-20/h6-7H,3-5H2,1-2H3,(H2,13,16,17)
Standard InCHIKey:	CYYQMAWUIRPCNW-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD799

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	19423
0.1-0.2	7378
0.2-0.3	1984
0.3-0.4	1508
0.4-0.5	412
0.5-0.6	117
0.6-0.7	65
0.7-0.8	3
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	0.7388	NPC68938
Intermediate Similarity	0.7244	NPC87981
Intermediate Similarity	0.7244	NPC174114
Remote Similarity	0.6818	NPC476564
Remote Similarity	0.6772	NPC207633
Remote Similarity	0.6711	NPC317821
Remote Similarity	0.6692	NPC18335
Remote Similarity	0.6601	NPC161659
Remote Similarity	0.6601	NPC209525
Remote Similarity	0.6554	NPC104011
Remote Similarity	0.6536	NPC296437
Remote Similarity	0.6516	NPC314152
Remote Similarity	0.6516	NPC229974
Remote Similarity	0.6497	NPC189068
Remote Similarity	0.6494	NPC470266
Remote Similarity	0.6474	NPC217656
Remote Similarity	0.6456	NPC309832
Remote Similarity	0.6456	NPC219313
Remote Similarity	0.6449	NPC4837
Remote Similarity	0.6449	NPC312187
Remote Similarity	0.6433	NPC107374
Remote Similarity	0.6433	NPC156461
Remote Similarity	0.6433	NPC21448
Remote Similarity	0.6433	NPC476521
Remote Similarity	0.6429	NPC129756
Remote Similarity	0.6415	NPC244700
Remote Similarity	0.641	NPC476433
Remote Similarity	0.641	NPC476528
Remote Similarity	0.6392	NPC164665
Remote Similarity	0.6375	NPC136349
Remote Similarity	0.6369	NPC476522
Remote Similarity	0.6369	NPC474986
Remote Similarity	0.6369	NPC476013
Remote Similarity	0.6369	NPC476520
Remote Similarity	0.6358	NPC57279
Remote Similarity	0.6352	NPC269827
Remote Similarity	0.6312	NPC121222
Remote Similarity	0.6303	NPC239737
Remote Similarity	0.6296	NPC161224
Remote Similarity	0.6289	NPC197068
Remote Similarity	0.6258	NPC328479
Remote Similarity	0.6258	NPC33996
Remote Similarity	0.625	NPC476408
Remote Similarity	0.6226	NPC89139
Remote Similarity	0.6225	NPC246193
Remote Similarity	0.6222	NPC326248
Remote Similarity	0.6222	NPC187191
Remote Similarity	0.6196	NPC211025
Remote Similarity	0.6196	NPC185991
Remote Similarity	0.6196	NPC85689
Remote Similarity	0.6182	NPC174802
Remote Similarity	0.6181	NPC189314
Remote Similarity	0.6169	NPC321929
Remote Similarity	0.6168	NPC195140
Remote Similarity	0.6163	NPC326082
Remote Similarity	0.6159	NPC321814
Remote Similarity	0.6159	NPC472816
Remote Similarity	0.6135	NPC150853
Remote Similarity	0.6121	NPC302778
Remote Similarity	0.6121	NPC164952
Remote Similarity	0.6121	NPC130586
Remote Similarity	0.6121	NPC212551
Remote Similarity	0.6114	NPC317054
Remote Similarity	0.6108	NPC226245
Remote Similarity	0.6048	NPC224076
Remote Similarity	0.6023	NPC326529
Remote Similarity	0.6012	NPC316618
Remote Similarity	0.6	NPC248007
Remote Similarity	0.5989	NPC324198
Remote Similarity	0.5989	NPC319100
Remote Similarity	0.5988	NPC472834
Remote Similarity	0.5954	NPC325906
Remote Similarity	0.5952	NPC472833
Remote Similarity	0.593	NPC323091
Remote Similarity	0.5929	NPC155498
Remote Similarity	0.5917	NPC93365
Remote Similarity	0.5906	NPC139776
Remote Similarity	0.5906	NPC321393
Remote Similarity	0.5896	NPC324484
Remote Similarity	0.5878	NPC326364
Remote Similarity	0.5858	NPC52238
Remote Similarity	0.5857	NPC476099
Remote Similarity	0.5852	NPC9639
Remote Similarity	0.5848	NPC472832
Remote Similarity	0.5848	NPC18308
Remote Similarity	0.5827	NPC476561
Remote Similarity	0.5827	NPC273327
Remote Similarity	0.5824	NPC120070
Remote Similarity	0.5824	NPC313754
Remote Similarity	0.5824	NPC54320
Remote Similarity	0.5824	NPC311197
Remote Similarity	0.581	NPC189261
Remote Similarity	0.5795	NPC290959
Remote Similarity	0.5786	NPC111132
Remote Similarity	0.5742	NPC14330
Remote Similarity	0.5714	NPC473585
Remote Similarity	0.5705	NPC287876
Remote Similarity	0.5693	NPC476128
Remote Similarity	0.5646	NPC327613
Remote Similarity	0.5625	NPC320818

Drug Structure

NPD799 OpenBabel08201723412D 22 24 0 0 0 0 0 0 0 0999 V2000 6.8690 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0029 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 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 2.5388 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 15 20 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	272.15
ALogP	-1.4339
MLogP	1.9
XLogP	1.365
HDA	8
HBD	1
Rotatable Bonds	7
TPSA	99.81
RO5 Violation	0