NPASS drugs

Drug Information

Drug ID:	NPD2410
Drug Name:	Verubulin
Molecular Formula:	C17H17N3O
Canonical SMILES:	COc1ccc(cc1)N(c1nc(C)nc2c1cccc2)C
Standard InCHI:	InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3
Standard InCHIKey:	SNHCRNMVYDHVDT-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2410

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	506
0.1-0.2	4701
0.2-0.3	8124
0.3-0.4	9065
0.4-0.5	5674
0.5-0.6	2188
0.6-0.7	558
0.7-0.8	66
0.8-0.85	8
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	0.8177	NPC144114
Intermediate Similarity	0.8146	NPC208060
Intermediate Similarity	0.8092	NPC26850
Intermediate Similarity	0.809	NPC105758
Intermediate Similarity	0.809	NPC476688
Intermediate Similarity	0.809	NPC476686
Intermediate Similarity	0.8079	NPC278874
Intermediate Similarity	0.8077	NPC477891
Intermediate Similarity	0.7919	NPC26872
Intermediate Similarity	0.7753	NPC224632
Intermediate Similarity	0.7735	NPC164664
Intermediate Similarity	0.7705	NPC312872
Intermediate Similarity	0.7632	NPC230805
Intermediate Similarity	0.7557	NPC56271
Intermediate Similarity	0.7556	NPC177404
Intermediate Similarity	0.7514	NPC118511
Intermediate Similarity	0.7429	NPC130570
Intermediate Similarity	0.7424	NPC329793
Intermediate Similarity	0.7344	NPC204385
Intermediate Similarity	0.732	NPC471593
Intermediate Similarity	0.7316	NPC206201
Intermediate Similarity	0.7308	NPC285635
Intermediate Similarity	0.7306	NPC254762
Intermediate Similarity	0.729	NPC315822
Intermediate Similarity	0.7277	NPC176127
Intermediate Similarity	0.7268	NPC472289
Intermediate Similarity	0.726	NPC30540
Intermediate Similarity	0.725	NPC329747
Intermediate Similarity	0.7249	NPC283152
Intermediate Similarity	0.7216	NPC66083
Intermediate Similarity	0.72	NPC472066
Intermediate Similarity	0.72	NPC472031
Intermediate Similarity	0.72	NPC472067
Intermediate Similarity	0.7194	NPC92111
Intermediate Similarity	0.7192	NPC118832
Intermediate Similarity	0.7192	NPC47059
Intermediate Similarity	0.7192	NPC274291
Intermediate Similarity	0.7192	NPC264166
Intermediate Similarity	0.7192	NPC165349
Intermediate Similarity	0.7192	NPC329708
Intermediate Similarity	0.7184	NPC471304
Intermediate Similarity	0.7171	NPC476465
Intermediate Similarity	0.7163	NPC187145
Intermediate Similarity	0.7163	NPC157931
Intermediate Similarity	0.7157	NPC472111
Intermediate Similarity	0.7143	NPC223427
Intermediate Similarity	0.7143	NPC76748
Intermediate Similarity	0.7115	NPC471603
Intermediate Similarity	0.7114	NPC287437
Intermediate Similarity	0.7105	NPC288943
Intermediate Similarity	0.7092	NPC296527
Intermediate Similarity	0.7083	NPC222592
Intermediate Similarity	0.7083	NPC168486
Intermediate Similarity	0.7079	NPC315957
Intermediate Similarity	0.7079	NPC176538
Intermediate Similarity	0.7071	NPC133140
Intermediate Similarity	0.7071	NPC195268
Intermediate Similarity	0.7067	NPC242923
Intermediate Similarity	0.7067	NPC208284
Intermediate Similarity	0.7064	NPC160666
Intermediate Similarity	0.7039	NPC243850
Intermediate Similarity	0.7037	NPC258773
Intermediate Similarity	0.7037	NPC132631
Intermediate Similarity	0.7037	NPC103687
Intermediate Similarity	0.7035	NPC307963
Intermediate Similarity	0.703	NPC476582
Intermediate Similarity	0.703	NPC4071
Intermediate Similarity	0.703	NPC476578
Intermediate Similarity	0.7024	NPC285558
Intermediate Similarity	0.7015	NPC267928
Intermediate Similarity	0.7005	NPC257851
Intermediate Similarity	0.7005	NPC82548
Intermediate Similarity	0.7	NPC478074
Intermediate Similarity	0.7	NPC280638
Remote Similarity	0.6974	NPC62069
Remote Similarity	0.6974	NPC84478
Remote Similarity	0.696	NPC472068
Remote Similarity	0.6952	NPC472098
Remote Similarity	0.6948	NPC96321
Remote Similarity	0.6942	NPC36229
Remote Similarity	0.6942	NPC476581
Remote Similarity	0.6942	NPC16452
Remote Similarity	0.6939	NPC42591
Remote Similarity	0.6923	NPC475910
Remote Similarity	0.6915	NPC131017
Remote Similarity	0.6912	NPC234197
Remote Similarity	0.6912	NPC19872
Remote Similarity	0.691	NPC60553
Remote Similarity	0.6908	NPC323345
Remote Similarity	0.6908	NPC470164
Remote Similarity	0.6895	NPC66777
Remote Similarity	0.6895	NPC471762
Remote Similarity	0.6893	NPC162484
Remote Similarity	0.6893	NPC475774
Remote Similarity	0.689	NPC469589
Remote Similarity	0.6872	NPC118776
Remote Similarity	0.6856	NPC472168
Remote Similarity	0.6842	NPC1527
Remote Similarity	0.6842	NPC287208
Remote Similarity	0.6837	NPC308906
Remote Similarity	0.6834	NPC242928
Remote Similarity	0.6829	NPC11017
Remote Similarity	0.6829	NPC477019
Remote Similarity	0.6829	NPC121772
Remote Similarity	0.682	NPC280272
Remote Similarity	0.6814	NPC72211
Remote Similarity	0.681	NPC174672
Remote Similarity	0.6806	NPC476518
Remote Similarity	0.6804	NPC2497
Remote Similarity	0.6798	NPC70259
Remote Similarity	0.6798	NPC251090
Remote Similarity	0.6796	NPC470586
Remote Similarity	0.6796	NPC232727
Remote Similarity	0.6796	NPC31930
Remote Similarity	0.6794	NPC313189
Remote Similarity	0.6792	NPC94157
Remote Similarity	0.6787	NPC115595
Remote Similarity	0.6786	NPC474798
Remote Similarity	0.6782	NPC279401
Remote Similarity	0.6782	NPC79293
Remote Similarity	0.6777	NPC167860
Remote Similarity	0.6777	NPC123976
Remote Similarity	0.6771	NPC14651
Remote Similarity	0.6771	NPC121658
Remote Similarity	0.6765	NPC70956
Remote Similarity	0.6765	NPC243834
Remote Similarity	0.6763	NPC295898
Remote Similarity	0.6761	NPC469592
Remote Similarity	0.6761	NPC266931
Remote Similarity	0.6761	NPC471080
Remote Similarity	0.6759	NPC250178
Remote Similarity	0.6754	NPC44161
Remote Similarity	0.6749	NPC205934
Remote Similarity	0.6749	NPC43787
Remote Similarity	0.6746	NPC474145
Remote Similarity	0.6746	NPC475841
Remote Similarity	0.6736	NPC111624
Remote Similarity	0.6733	NPC141915
Remote Similarity	0.6733	NPC280964
Remote Similarity	0.6733	NPC114335
Remote Similarity	0.6731	NPC476138
Remote Similarity	0.6731	NPC245816
Remote Similarity	0.673	NPC174758
Remote Similarity	0.6728	NPC472099
Remote Similarity	0.6719	NPC477888
Remote Similarity	0.6716	NPC13880
Remote Similarity	0.6716	NPC194967
Remote Similarity	0.6714	NPC53069
Remote Similarity	0.6714	NPC193777
Remote Similarity	0.6714	NPC264176
Remote Similarity	0.6714	NPC112206
Remote Similarity	0.6714	NPC202768
Remote Similarity	0.6714	NPC202605
Remote Similarity	0.6714	NPC296482
Remote Similarity	0.6714	NPC193238
Remote Similarity	0.6713	NPC473041
Remote Similarity	0.6699	NPC475070
Remote Similarity	0.6698	NPC62995
Remote Similarity	0.6698	NPC152768
Remote Similarity	0.6698	NPC290689
Remote Similarity	0.6698	NPC148183
Remote Similarity	0.6684	NPC315257
Remote Similarity	0.6684	NPC85482
Remote Similarity	0.6683	NPC199277
Remote Similarity	0.6683	NPC135887
Remote Similarity	0.6682	NPC477111
Remote Similarity	0.6682	NPC162530
Remote Similarity	0.6682	NPC470931
Remote Similarity	0.6681	NPC51854
Remote Similarity	0.6667	NPC216612
Remote Similarity	0.6667	NPC249040
Remote Similarity	0.6667	NPC110741
Remote Similarity	0.6667	NPC473513
Remote Similarity	0.6651	NPC201697
Remote Similarity	0.6638	NPC39092
Remote Similarity	0.6638	NPC9729
Remote Similarity	0.6636	NPC173080
Remote Similarity	0.6636	NPC469594
Remote Similarity	0.6635	NPC267423
Remote Similarity	0.6635	NPC476044
Remote Similarity	0.6635	NPC135549
Remote Similarity	0.6633	NPC284559
Remote Similarity	0.6632	NPC124542
Remote Similarity	0.6632	NPC471177
Remote Similarity	0.6632	NPC59779
Remote Similarity	0.6622	NPC478078
Remote Similarity	0.662	NPC470020
Remote Similarity	0.6606	NPC471615
Remote Similarity	0.6606	NPC213530
Remote Similarity	0.6606	NPC193267
Remote Similarity	0.6606	NPC48317
Remote Similarity	0.6605	NPC151781
Remote Similarity	0.6605	NPC271215
Remote Similarity	0.6605	NPC316181
Remote Similarity	0.6605	NPC149471
Remote Similarity	0.6605	NPC74562
Remote Similarity	0.6603	NPC475112
Remote Similarity	0.6603	NPC475085
Remote Similarity	0.6603	NPC291535
Remote Similarity	0.6599	NPC88363

Drug Structure

NPD2410 OpenBabel08211702172D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.7321 0.0000 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 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 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 -0.0000 2.0000 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 0.0000 0.0000 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 5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 15 2 0 0 0 0 7 16 2 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006454
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	279.14
ALogP	0.115
MLogP	2.89
XLogP	4.616
HDA	3
HBD	0
Rotatable Bonds	6
TPSA	38.25
RO5 Violation	0