NPASS drugs

Drug Information

Drug ID:	NPD527
Drug Name:
Molecular Formula:	C11H14IN5O2
Canonical SMILES:	N[C@H]1C[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)I
Standard InCHI:	InChI=1S/C11H14IN5O2/c12-4-2-17(6-1-5(13)8(18)9(6)19)11-7(4)10(14)15-3-16-11/h2-3,5-6,8-9,18-19H,1,13H2,(H2,14,15,16)/t5-,6+,8+,9-/m0/s1
Standard InCHIKey:	NSXJHIFQIZKLGF-LWIVVEGESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD527

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	286
0.1-0.2	18942
0.2-0.3	7217
0.3-0.4	2512
0.4-0.5	1619
0.5-0.6	250
0.6-0.7	58
0.7-0.8	2
0.8-0.85	4
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	0.8395	NPC33382
Intermediate Similarity	0.8344	NPC125659
Intermediate Similarity	0.8344	NPC168702
Intermediate Similarity	0.8242	NPC222174
Intermediate Similarity	0.7118	NPC93365
Intermediate Similarity	0.7018	NPC239737
Remote Similarity	0.6882	NPC207633
Remote Similarity	0.6867	NPC21448
Remote Similarity	0.6867	NPC107374
Remote Similarity	0.6867	NPC156461
Remote Similarity	0.6848	NPC229974
Remote Similarity	0.6829	NPC161659
Remote Similarity	0.6829	NPC209525
Remote Similarity	0.6826	NPC164665
Remote Similarity	0.6826	NPC189068
Remote Similarity	0.6786	NPC309832
Remote Similarity	0.6786	NPC269827
Remote Similarity	0.6786	NPC219313
Remote Similarity	0.6747	NPC314152
Remote Similarity	0.6727	NPC317821
Remote Similarity	0.6705	NPC321393
Remote Similarity	0.6628	NPC211025
Remote Similarity	0.6628	NPC185991
Remote Similarity	0.6628	NPC85689
Remote Similarity	0.659	NPC472816
Remote Similarity	0.659	NPC321814
Remote Similarity	0.657	NPC150853
Remote Similarity	0.6566	NPC129756
Remote Similarity	0.6552	NPC130586
Remote Similarity	0.6552	NPC212551
Remote Similarity	0.6552	NPC164952
Remote Similarity	0.6552	NPC302778
Remote Similarity	0.655	NPC121222
Remote Similarity	0.6545	NPC314646
Remote Similarity	0.6514	NPC174802
Remote Similarity	0.6506	NPC62151
Remote Similarity	0.6497	NPC195140
Remote Similarity	0.6494	NPC328479
Remote Similarity	0.6477	NPC224076
Remote Similarity	0.6441	NPC316618
Remote Similarity	0.6441	NPC226245
Remote Similarity	0.6437	NPC161224
Remote Similarity	0.6416	NPC136349
Remote Similarity	0.6407	NPC33996
Remote Similarity	0.6385	NPC107160
Remote Similarity	0.6292	NPC52238
Remote Similarity	0.6264	NPC323091
Remote Similarity	0.6257	NPC54320
Remote Similarity	0.6257	NPC311197
Remote Similarity	0.6257	NPC313754
Remote Similarity	0.623	NPC324484
Remote Similarity	0.6216	NPC290959
Remote Similarity	0.6209	NPC250178
Remote Similarity	0.6196	NPC325906
Remote Similarity	0.619	NPC320818
Remote Similarity	0.617	NPC313897
Remote Similarity	0.6138	NPC189261
Remote Similarity	0.6131	NPC327941
Remote Similarity	0.6103	NPC313514
Remote Similarity	0.6069	NPC315642
Remote Similarity	0.6069	NPC74306
Remote Similarity	0.6022	NPC261595
Remote Similarity	0.6	NPC160666
Remote Similarity	0.6	NPC326529
Remote Similarity	0.5989	NPC324033
Remote Similarity	0.5989	NPC321458
Remote Similarity	0.5979	NPC89562
Remote Similarity	0.5969	NPC324198
Remote Similarity	0.5969	NPC319100
Remote Similarity	0.5957	NPC326082
Remote Similarity	0.5936	NPC41333
Remote Similarity	0.5924	NPC138018
Remote Similarity	0.5919	NPC158055
Remote Similarity	0.5917	NPC57279
Remote Similarity	0.5909	NPC472289
Remote Similarity	0.5876	NPC197068
Remote Similarity	0.5848	NPC262926
Remote Similarity	0.5833	NPC317054
Remote Similarity	0.5814	NPC61198
Remote Similarity	0.5799	NPC130570
Remote Similarity	0.5795	NPC314491
Remote Similarity	0.5785	NPC21461
Remote Similarity	0.5781	NPC313730
Remote Similarity	0.5769	NPC103388
Remote Similarity	0.5769	NPC321052
Remote Similarity	0.5728	NPC474767
Remote Similarity	0.5714	NPC78375
Remote Similarity	0.5714	NPC180462
Remote Similarity	0.5714	NPC476446
Remote Similarity	0.5714	NPC469813
Remote Similarity	0.5707	NPC469975
Remote Similarity	0.5707	NPC319456
Remote Similarity	0.5665	NPC321929
Remote Similarity	0.5657	NPC30326
Remote Similarity	0.565	NPC186619
Remote Similarity	0.5642	NPC89147
Remote Similarity	0.5642	NPC274384
Remote Similarity	0.564	NPC324009
Remote Similarity	0.5625	NPC210947
Remote Similarity	0.5622	NPC472834
Remote Similarity	0.5607	NPC319221

Drug Structure

NPD527 OpenBabel08201723202D 25 27 0 0 1 0 0 0 0 0999 V2000 1.3849 1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 1.0169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 0.0388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7213 -0.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4752 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 -1.5522 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 1.7601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 0.1691 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 -0.7431 1.6691 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 3.5009 -0.3680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 -1.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0267 1.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 2.7111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 -0.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 0.2198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7032 -1.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 6 0 0 0 6 1 1 6 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 1 0 0 0 9 19 1 1 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003473
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9885936
ChEBI
CAS Number

Drug Properties

Molecular Weight	375.02
ALogP	-1.4767
MLogP	1.79
XLogP	-0.285
HDA	7
HBD	4
Rotatable Bonds	6
TPSA	123.21
RO5 Violation	0