NPASS drugs

Drug Information

Drug ID:	NPD545
Drug Name:
Molecular Formula:	C11H15N5O3
Canonical SMILES:	OC[C@@H]1C[C@@]1(CO)Cn1cnc2c1[nH]c(=N)nc2O
Standard InCHI:	InChI=1S/C11H15N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)3-11(4-18)1-6(11)2-17/h5-6,17-18H,1-4H2,(H3,12,14,15,19)/t6-,11-/m0/s1
Standard InCHIKey:	JLYSZBQNRJVPEP-KGFZYKRKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD545

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	232
0.1-0.2	20990
0.2-0.3	6367
0.3-0.4	2740
0.4-0.5	351
0.5-0.6	122
0.6-0.7	63
0.7-0.8	19
0.8-0.85	6
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	0.8421	NPC61198
Intermediate Similarity	0.8346	NPC262926
Intermediate Similarity	0.8134	NPC319221
Intermediate Similarity	0.806	NPC324009
Intermediate Similarity	0.8	NPC251233
Intermediate Similarity	0.8	NPC211820
Intermediate Similarity	0.7986	NPC186619
Intermediate Similarity	0.7943	NPC274384
Intermediate Similarity	0.7943	NPC89147
Intermediate Similarity	0.7943	NPC177169
Intermediate Similarity	0.7887	NPC232408
Intermediate Similarity	0.7887	NPC64705
Intermediate Similarity	0.7872	NPC318590
Intermediate Similarity	0.7817	NPC317746
Intermediate Similarity	0.7754	NPC320818
Intermediate Similarity	0.7692	NPC327579
Intermediate Similarity	0.7643	NPC30326
Intermediate Similarity	0.7442	NPC313547
Intermediate Similarity	0.731	NPC315642
Intermediate Similarity	0.731	NPC74306
Intermediate Similarity	0.728	NPC59314
Intermediate Similarity	0.7179	NPC14590
Intermediate Similarity	0.7165	NPC119133
Intermediate Similarity	0.7099	NPC41958
Intermediate Similarity	0.704	NPC293163
Remote Similarity	0.698	NPC107374
Remote Similarity	0.698	NPC21448
Remote Similarity	0.698	NPC156461
Remote Similarity	0.6959	NPC229974
Remote Similarity	0.6933	NPC164665
Remote Similarity	0.6933	NPC189068
Remote Similarity	0.6923	NPC93365
Remote Similarity	0.6887	NPC219313
Remote Similarity	0.6887	NPC269827
Remote Similarity	0.6887	NPC309832
Remote Similarity	0.6875	NPC10466
Remote Similarity	0.6866	NPC63433
Remote Similarity	0.6824	NPC161659
Remote Similarity	0.6824	NPC209525
Remote Similarity	0.6774	NPC321052
Remote Similarity	0.6757	NPC129756
Remote Similarity	0.6746	NPC320256
Remote Similarity	0.6733	NPC314152
Remote Similarity	0.6711	NPC317821
Remote Similarity	0.671	NPC185991
Remote Similarity	0.671	NPC85689
Remote Similarity	0.671	NPC211025
Remote Similarity	0.6709	NPC239737
Remote Similarity	0.6709	NPC313754
Remote Similarity	0.6709	NPC311197
Remote Similarity	0.6709	NPC54320
Remote Similarity	0.6689	NPC33996
Remote Similarity	0.6667	NPC472816
Remote Similarity	0.6667	NPC321814
Remote Similarity	0.6646	NPC52238
Remote Similarity	0.6624	NPC130586
Remote Similarity	0.6624	NPC212551
Remote Similarity	0.6624	NPC164952
Remote Similarity	0.6624	NPC302778
Remote Similarity	0.6582	NPC174802
Remote Similarity	0.6541	NPC224076
Remote Similarity	0.6538	NPC326694
Remote Similarity	0.6538	NPC150853
Remote Similarity	0.6516	NPC121222
Remote Similarity	0.6513	NPC8590
Remote Similarity	0.65	NPC226245
Remote Similarity	0.65	NPC316618
Remote Similarity	0.6456	NPC207633
Remote Similarity	0.645	NPC189261
Remote Similarity	0.6424	NPC261595
Remote Similarity	0.6403	NPC240084
Remote Similarity	0.6392	NPC161224
Remote Similarity	0.6391	NPC313897
Remote Similarity	0.6386	NPC321458
Remote Similarity	0.6386	NPC324033
Remote Similarity	0.6369	NPC136349
Remote Similarity	0.6345	NPC180462
Remote Similarity	0.6303	NPC323091
Remote Similarity	0.625	NPC328479
Remote Similarity	0.6242	NPC57279
Remote Similarity	0.6159	NPC195140
Remote Similarity	0.6138	NPC109322
Remote Similarity	0.6045	NPC476561
Remote Similarity	0.6014	NPC144223
Remote Similarity	0.6012	NPC326529
Remote Similarity	0.6	NPC287876
Remote Similarity	0.6	NPC210947
Remote Similarity	0.6	NPC51000
Remote Similarity	0.5986	NPC248007
Remote Similarity	0.5977	NPC324198
Remote Similarity	0.5977	NPC319100
Remote Similarity	0.5974	NPC470141
Remote Similarity	0.5962	NPC185903
Remote Similarity	0.596	NPC470138
Remote Similarity	0.5957	NPC327613
Remote Similarity	0.5949	NPC217656
Remote Similarity	0.5933	NPC14330
Remote Similarity	0.5894	NPC246193
Remote Similarity	0.5886	NPC164845
Remote Similarity	0.5882	NPC324484
Remote Similarity	0.5879	NPC472834
Remote Similarity	0.5872	NPC290959
Remote Similarity	0.5872	NPC326082
Remote Similarity	0.586	NPC286696
Remote Similarity	0.5857	NPC47936
Remote Similarity	0.5856	NPC313514
Remote Similarity	0.5855	NPC235501
Remote Similarity	0.5848	NPC325906
Remote Similarity	0.5844	NPC126634
Remote Similarity	0.5839	NPC476099
Remote Similarity	0.5838	NPC222174
Remote Similarity	0.5833	NPC278549
Remote Similarity	0.5813	NPC89139
Remote Similarity	0.5813	NPC174020
Remote Similarity	0.5809	NPC273327
Remote Similarity	0.5783	NPC60537
Remote Similarity	0.5782	NPC470142
Remote Similarity	0.5782	NPC139776
Remote Similarity	0.5772	NPC180493
Remote Similarity	0.5769	NPC237812
Remote Similarity	0.5769	NPC18223
Remote Similarity	0.5725	NPC476562
Remote Similarity	0.5705	NPC470140
Remote Similarity	0.5696	NPC470139
Remote Similarity	0.5689	NPC469975
Remote Similarity	0.5686	NPC104011
Remote Similarity	0.5679	NPC327477
Remote Similarity	0.5669	NPC314646
Remote Similarity	0.5665	NPC33382
Remote Similarity	0.5649	NPC25465
Remote Similarity	0.5634	NPC312187
Remote Similarity	0.5634	NPC4837
Remote Similarity	0.5633	NPC62151
Remote Similarity	0.5612	NPC476564
Remote Similarity	0.561	NPC244700
Remote Similarity	0.5603	NPC75131

Drug Structure

NPD545 OpenBabel08201723202D 24 26 0 0 1 0 0 0 0 0999 V2000 3.0932 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8145 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 0.4409 0.0000 C 0 0 1 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 3.7624 -0.5102 0.0000 C 0 0 2 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 1.0739 -2.4781 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 2.4752 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 2.0882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 -2.2044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 5.3498 2.7573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 -2.9475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 3 16 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 13 2 0 0 0 0 5 16 1 0 0 0 0 6 11 1 1 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 3 1 6 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008503
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	484557
ChEBI
CAS Number

Drug Properties

Molecular Weight	265.12
ALogP	-1.9133
MLogP	1.79
XLogP	-1.093
HDA	8
HBD	5
Rotatable Bonds	7
TPSA	126.75
RO5 Violation	0