NPASS drugs

Drug Information

Drug ID:	NPD6986
Drug Name:	Cep-11981
Molecular Formula:	C28H27N7O
Canonical SMILES:	CC(Cn1c2ccc(cc2c2c1c1CCc3c(c1c1c2CNC1=O)cn(n3)C)Nc1ncccn1)C
Standard InCHI:	InChI=1S/C28H27N7O/c1-15(2)13-35-22-8-5-16(32-28-29-9-4-10-30-28)11-18(22)24-19-12-31-27(36)25(19)23-17(26(24)35)6-7-21-20(23)14-34(3)33-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H,31,36)(H,29,30,32)
Standard InCHIKey:	AEULIVPVIDOLIN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6986

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	692
0.1-0.2	6261
0.2-0.3	15900
0.3-0.4	4732
0.4-0.5	1308
0.5-0.6	1573
0.6-0.7	412
0.7-0.8	12
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	0.7544	NPC267811
Intermediate Similarity	0.7345	NPC116555
Intermediate Similarity	0.7227	NPC304203
Intermediate Similarity	0.7222	NPC99939
Intermediate Similarity	0.7222	NPC308931
Intermediate Similarity	0.7168	NPC317701
Intermediate Similarity	0.7137	NPC935
Intermediate Similarity	0.7137	NPC267078
Intermediate Similarity	0.7136	NPC476460
Intermediate Similarity	0.7107	NPC474357
Intermediate Similarity	0.7025	NPC470323
Intermediate Similarity	0.7022	NPC34837
Remote Similarity	0.6972	NPC470205
Remote Similarity	0.6959	NPC16659
Remote Similarity	0.6955	NPC135601
Remote Similarity	0.6955	NPC141612
Remote Similarity	0.6955	NPC17273
Remote Similarity	0.6951	NPC471386
Remote Similarity	0.6946	NPC327095
Remote Similarity	0.6946	NPC312942
Remote Similarity	0.6917	NPC40455
Remote Similarity	0.6912	NPC265710
Remote Similarity	0.6907	NPC470731
Remote Similarity	0.6903	NPC167710
Remote Similarity	0.6888	NPC19170
Remote Similarity	0.6866	NPC237188
Remote Similarity	0.6864	NPC477003
Remote Similarity	0.6864	NPC21429
Remote Similarity	0.6846	NPC476817
Remote Similarity	0.6844	NPC69843
Remote Similarity	0.6844	NPC326422
Remote Similarity	0.6835	NPC470732
Remote Similarity	0.6827	NPC472207
Remote Similarity	0.6825	NPC215584
Remote Similarity	0.6825	NPC44773
Remote Similarity	0.6803	NPC297862
Remote Similarity	0.68	NPC272458
Remote Similarity	0.6789	NPC473380
Remote Similarity	0.6789	NPC240088
Remote Similarity	0.6787	NPC467063
Remote Similarity	0.678	NPC153980
Remote Similarity	0.678	NPC6865
Remote Similarity	0.6776	NPC116622
Remote Similarity	0.6769	NPC474318
Remote Similarity	0.6769	NPC153123
Remote Similarity	0.6769	NPC268744
Remote Similarity	0.6769	NPC475914
Remote Similarity	0.6769	NPC201266
Remote Similarity	0.6769	NPC220797
Remote Similarity	0.6757	NPC133003
Remote Similarity	0.6753	NPC476073
Remote Similarity	0.6751	NPC282247
Remote Similarity	0.6741	NPC103119
Remote Similarity	0.6739	NPC13456
Remote Similarity	0.6739	NPC269203
Remote Similarity	0.6739	NPC77241
Remote Similarity	0.6739	NPC166209
Remote Similarity	0.6737	NPC72956
Remote Similarity	0.6735	NPC56109
Remote Similarity	0.6735	NPC191382
Remote Similarity	0.673	NPC216643
Remote Similarity	0.6726	NPC216550
Remote Similarity	0.6712	NPC157583
Remote Similarity	0.6712	NPC284775
Remote Similarity	0.6708	NPC477714
Remote Similarity	0.6698	NPC56765
Remote Similarity	0.6698	NPC56233
Remote Similarity	0.6682	NPC90723
Remote Similarity	0.6681	NPC227582
Remote Similarity	0.6652	NPC131887
Remote Similarity	0.6639	NPC471193
Remote Similarity	0.6639	NPC470702
Remote Similarity	0.6639	NPC473218
Remote Similarity	0.6639	NPC471194
Remote Similarity	0.6638	NPC128244
Remote Similarity	0.6637	NPC324091
Remote Similarity	0.6625	NPC471192
Remote Similarity	0.6624	NPC473376
Remote Similarity	0.6623	NPC74413
Remote Similarity	0.6621	NPC293216
Remote Similarity	0.6611	NPC470703
Remote Similarity	0.6598	NPC155444
Remote Similarity	0.6598	NPC253987
Remote Similarity	0.6598	NPC477715
Remote Similarity	0.6597	NPC54981
Remote Similarity	0.6595	NPC252338
Remote Similarity	0.659	NPC63109
Remote Similarity	0.658	NPC474389
Remote Similarity	0.6575	NPC161861
Remote Similarity	0.6573	NPC470730
Remote Similarity	0.6573	NPC477175
Remote Similarity	0.6568	NPC243850
Remote Similarity	0.6568	NPC54420
Remote Similarity	0.6553	NPC88115
Remote Similarity	0.6546	NPC475969
Remote Similarity	0.6546	NPC475859
Remote Similarity	0.6545	NPC471579
Remote Similarity	0.6545	NPC317054
Remote Similarity	0.6544	NPC114637
Remote Similarity	0.6542	NPC206819
Remote Similarity	0.6542	NPC318065
Remote Similarity	0.654	NPC472846
Remote Similarity	0.6538	NPC260900
Remote Similarity	0.6528	NPC478184
Remote Similarity	0.6528	NPC317105
Remote Similarity	0.6528	NPC478182
Remote Similarity	0.652	NPC165743
Remote Similarity	0.652	NPC255909
Remote Similarity	0.652	NPC473666
Remote Similarity	0.6513	NPC162860
Remote Similarity	0.6509	NPC67288
Remote Similarity	0.6506	NPC470729
Remote Similarity	0.6506	NPC477176
Remote Similarity	0.6498	NPC477065
Remote Similarity	0.6493	NPC53947
Remote Similarity	0.6489	NPC228835
Remote Similarity	0.6488	NPC36405
Remote Similarity	0.6484	NPC194411
Remote Similarity	0.6481	NPC477004
Remote Similarity	0.648	NPC477177
Remote Similarity	0.648	NPC474877
Remote Similarity	0.6476	NPC17059
Remote Similarity	0.6473	NPC31700
Remote Similarity	0.6473	NPC470677
Remote Similarity	0.6473	NPC191415
Remote Similarity	0.6471	NPC71238
Remote Similarity	0.6468	NPC106757
Remote Similarity	0.6465	NPC41257
Remote Similarity	0.6464	NPC472843
Remote Similarity	0.6458	NPC82370
Remote Similarity	0.6457	NPC11126
Remote Similarity	0.6455	NPC201634
Remote Similarity	0.6449	NPC272174
Remote Similarity	0.6447	NPC321708
Remote Similarity	0.6444	NPC270834
Remote Similarity	0.6441	NPC280852
Remote Similarity	0.6438	NPC70949
Remote Similarity	0.6438	NPC171317
Remote Similarity	0.6437	NPC130570
Remote Similarity	0.6435	NPC47190
Remote Similarity	0.6432	NPC200743
Remote Similarity	0.6432	NPC476527
Remote Similarity	0.6432	NPC94752
Remote Similarity	0.6429	NPC40530
Remote Similarity	0.6429	NPC63279
Remote Similarity	0.6429	NPC314281
Remote Similarity	0.6426	NPC300183
Remote Similarity	0.6426	NPC476491
Remote Similarity	0.642	NPC177996
Remote Similarity	0.642	NPC147983
Remote Similarity	0.6419	NPC286427
Remote Similarity	0.6407	NPC188821
Remote Similarity	0.6407	NPC474180
Remote Similarity	0.6406	NPC470203
Remote Similarity	0.6406	NPC194881
Remote Similarity	0.6405	NPC54744
Remote Similarity	0.6403	NPC297642
Remote Similarity	0.64	NPC156003
Remote Similarity	0.6396	NPC469529
Remote Similarity	0.6396	NPC275305
Remote Similarity	0.6396	NPC37423
Remote Similarity	0.6389	NPC92796
Remote Similarity	0.6389	NPC135141
Remote Similarity	0.6389	NPC293487
Remote Similarity	0.6384	NPC176199
Remote Similarity	0.6384	NPC215795
Remote Similarity	0.6384	NPC248462
Remote Similarity	0.6377	NPC74619
Remote Similarity	0.6376	NPC271797
Remote Similarity	0.6376	NPC21174
Remote Similarity	0.6372	NPC51054
Remote Similarity	0.6372	NPC102755
Remote Similarity	0.6364	NPC315617
Remote Similarity	0.6364	NPC314058
Remote Similarity	0.6364	NPC316359
Remote Similarity	0.6364	NPC316018
Remote Similarity	0.6359	NPC470204
Remote Similarity	0.6356	NPC474896
Remote Similarity	0.6356	NPC88110
Remote Similarity	0.6356	NPC477042
Remote Similarity	0.6351	NPC288838
Remote Similarity	0.6347	NPC42372
Remote Similarity	0.6346	NPC107836
Remote Similarity	0.6345	NPC476818
Remote Similarity	0.6343	NPC76982
Remote Similarity	0.6339	NPC64436
Remote Similarity	0.6339	NPC68354
Remote Similarity	0.6331	NPC31097
Remote Similarity	0.6326	NPC476219
Remote Similarity	0.6318	NPC17487
Remote Similarity	0.6318	NPC478183
Remote Similarity	0.6318	NPC171393
Remote Similarity	0.6318	NPC201831
Remote Similarity	0.6318	NPC49217
Remote Similarity	0.6318	NPC295452
Remote Similarity	0.6316	NPC476341
Remote Similarity	0.6311	NPC213468
Remote Similarity	0.6311	NPC478157
Remote Similarity	0.631	NPC117980
Remote Similarity	0.6309	NPC195239

Drug Structure

NPD6986 OpenBabel08211711352D 38 44 0 0 0 0 0 0 0 0999 V2000 5.2579 -2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5199 -1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8486 0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4528 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9995 0.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8488 1.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 2.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0033 3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9052 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5610 -1.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4530 1.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7546 1.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 2.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 -0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7544 0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0563 1.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 1.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0561 0.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 2.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1509 1.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1507 0.9789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 2.4491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 3.5121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3021 2.4495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 -0.7932 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 4.9054 0.4890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 2.4029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 4.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3023 3.4298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 34 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 29 1 0 0 0 0 10 30 2 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 20 2 0 0 0 0 14 34 1 0 0 0 0 16 32 1 0 0 0 0 17 23 1 0 0 0 0 17 26 2 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 33 2 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 35 1 0 0 0 0 27 31 1 0 0 0 0 27 36 2 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002476
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11751922
ChEBI
CAS Number

Drug Properties

Molecular Weight	477.23
ALogP	-0.0124
MLogP	3.66
XLogP	2.973
HDA	8
HBD	2
Rotatable Bonds	7
TPSA	89.66
RO5 Violation	0