NPASS drugs

Drug Information

Drug ID:	NPD6740
Drug Name:
Molecular Formula:	C27H26N2O2
Canonical SMILES:	CC1CC(c2c(N1C(=O)c1ccccc1)cccc2)N(C(=O)C1CC1)c1ccccc1
Standard InCHI:	InChI=1S/C27H26N2O2/c1-19-18-25(29(27(31)21-16-17-21)22-12-6-3-7-13-22)23-14-8-9-15-24(23)28(19)26(30)20-10-4-2-5-11-20/h2-15,19,21,25H,16-18H2,1H3
Standard InCHIKey:	VGFZCFWVSYIXEK-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6740

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	206
0.1-0.2	1647
0.2-0.3	8228
0.3-0.4	11657
0.4-0.5	6705
0.5-0.6	1979
0.6-0.7	396
0.7-0.8	71
0.8-0.85	1
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	0.8092	NPC257490
Intermediate Similarity	0.7939	NPC291962
Intermediate Similarity	0.7939	NPC226143
Intermediate Similarity	0.7939	NPC177684
Intermediate Similarity	0.7879	NPC161956
Intermediate Similarity	0.7879	NPC258531
Intermediate Similarity	0.7879	NPC112373
Intermediate Similarity	0.7857	NPC300299
Intermediate Similarity	0.7786	NPC316104
Intermediate Similarity	0.7786	NPC162417
Intermediate Similarity	0.7785	NPC117032
Intermediate Similarity	0.7692	NPC469560
Intermediate Similarity	0.7639	NPC130251
Intermediate Similarity	0.763	NPC268534
Intermediate Similarity	0.7581	NPC291610
Intermediate Similarity	0.7569	NPC83214
Intermediate Similarity	0.75	NPC39818
Intermediate Similarity	0.7483	NPC66936
Intermediate Similarity	0.7481	NPC279385
Intermediate Similarity	0.7481	NPC179605
Intermediate Similarity	0.7468	NPC475248
Intermediate Similarity	0.7468	NPC63047
Intermediate Similarity	0.7466	NPC471164
Intermediate Similarity	0.7431	NPC471123
Intermediate Similarity	0.7426	NPC103292
Intermediate Similarity	0.7397	NPC207554
Intermediate Similarity	0.7348	NPC57051
Intermediate Similarity	0.7347	NPC22082
Intermediate Similarity	0.7347	NPC301760
Intermediate Similarity	0.7347	NPC186284
Intermediate Similarity	0.7338	NPC79698
Intermediate Similarity	0.7338	NPC472244
Intermediate Similarity	0.7338	NPC470343
Intermediate Similarity	0.7305	NPC150863
Intermediate Similarity	0.7305	NPC209389
Intermediate Similarity	0.7273	NPC207428
Intermediate Similarity	0.7273	NPC295021
Intermediate Similarity	0.7266	NPC473418
Intermediate Similarity	0.7266	NPC192533
Intermediate Similarity	0.7266	NPC167336
Intermediate Similarity	0.7254	NPC472245
Intermediate Similarity	0.7254	NPC280807
Intermediate Similarity	0.7254	NPC314431
Intermediate Similarity	0.7248	NPC469537
Intermediate Similarity	0.7244	NPC222029
Intermediate Similarity	0.723	NPC2823
Intermediate Similarity	0.723	NPC471574
Intermediate Similarity	0.7194	NPC254698
Intermediate Similarity	0.7162	NPC315051
Intermediate Similarity	0.7143	NPC243756
Intermediate Similarity	0.7143	NPC122553
Intermediate Similarity	0.7143	NPC154602
Intermediate Similarity	0.7134	NPC113946
Intermediate Similarity	0.7133	NPC187231
Intermediate Similarity	0.7108	NPC286994
Intermediate Similarity	0.7086	NPC136002
Intermediate Similarity	0.7083	NPC126458
Intermediate Similarity	0.7081	NPC214960
Intermediate Similarity	0.7081	NPC279527
Intermediate Similarity	0.7078	NPC473329
Intermediate Similarity	0.707	NPC84317
Intermediate Similarity	0.7055	NPC355
Intermediate Similarity	0.7044	NPC225319
Intermediate Similarity	0.7042	NPC322433
Intermediate Similarity	0.7034	NPC473962
Intermediate Similarity	0.7025	NPC104345
Intermediate Similarity	0.702	NPC308197
Intermediate Similarity	0.7019	NPC472106
Intermediate Similarity	0.7	NPC472117
Intermediate Similarity	0.7	NPC472101
Intermediate Similarity	0.7	NPC472120
Intermediate Similarity	0.7	NPC470301
Remote Similarity	0.6981	NPC276085
Remote Similarity	0.6981	NPC154478
Remote Similarity	0.697	NPC470548
Remote Similarity	0.6962	NPC29285
Remote Similarity	0.6957	NPC138293
Remote Similarity	0.6957	NPC113056
Remote Similarity	0.6951	NPC318183
Remote Similarity	0.6941	NPC133003
Remote Similarity	0.6937	NPC472102
Remote Similarity	0.6937	NPC309531
Remote Similarity	0.6929	NPC475915
Remote Similarity	0.6923	NPC470205
Remote Similarity	0.6918	NPC477887
Remote Similarity	0.6914	NPC471130
Remote Similarity	0.6909	NPC242269
Remote Similarity	0.6903	NPC242000
Remote Similarity	0.6901	NPC141612
Remote Similarity	0.6901	NPC135601
Remote Similarity	0.6901	NPC17273
Remote Similarity	0.6894	NPC172170
Remote Similarity	0.6894	NPC469741
Remote Similarity	0.689	NPC472118
Remote Similarity	0.6879	NPC285381
Remote Similarity	0.6879	NPC122106
Remote Similarity	0.6875	NPC75496
Remote Similarity	0.6859	NPC144691
Remote Similarity	0.6857	NPC316582
Remote Similarity	0.6852	NPC189116
Remote Similarity	0.6839	NPC254798
Remote Similarity	0.6835	NPC228515
Remote Similarity	0.6826	NPC471743
Remote Similarity	0.6803	NPC53044
Remote Similarity	0.6797	NPC478040
Remote Similarity	0.6795	NPC109787
Remote Similarity	0.679	NPC282339
Remote Similarity	0.679	NPC99632
Remote Similarity	0.679	NPC88970
Remote Similarity	0.6784	NPC21429
Remote Similarity	0.6774	NPC324445
Remote Similarity	0.6774	NPC478039
Remote Similarity	0.677	NPC193410
Remote Similarity	0.677	NPC36495
Remote Similarity	0.6767	NPC55529
Remote Similarity	0.6763	NPC313449
Remote Similarity	0.675	NPC469536
Remote Similarity	0.6746	NPC475094
Remote Similarity	0.6742	NPC472541
Remote Similarity	0.6742	NPC472542
Remote Similarity	0.6738	NPC27833
Remote Similarity	0.6735	NPC231382
Remote Similarity	0.673	NPC478076
Remote Similarity	0.6728	NPC248117
Remote Similarity	0.6725	NPC470317
Remote Similarity	0.6714	NPC220698
Remote Similarity	0.6711	NPC472243
Remote Similarity	0.6708	NPC61013
Remote Similarity	0.6707	NPC251212
Remote Similarity	0.6707	NPC214626
Remote Similarity	0.6707	NPC177261
Remote Similarity	0.6707	NPC307640
Remote Similarity	0.6707	NPC96901
Remote Similarity	0.6707	NPC139085
Remote Similarity	0.6693	NPC256452
Remote Similarity	0.669	NPC250476
Remote Similarity	0.6687	NPC176983
Remote Similarity	0.6687	NPC194881
Remote Similarity	0.6685	NPC472540
Remote Similarity	0.6685	NPC470787
Remote Similarity	0.6685	NPC472539
Remote Similarity	0.6667	NPC194562
Remote Similarity	0.6647	NPC474041
Remote Similarity	0.6647	NPC292265
Remote Similarity	0.6645	NPC314186
Remote Similarity	0.6643	NPC192209
Remote Similarity	0.6626	NPC474058
Remote Similarity	0.6624	NPC212799
Remote Similarity	0.6623	NPC238499
Remote Similarity	0.6623	NPC325599
Remote Similarity	0.6622	NPC314098
Remote Similarity	0.66	NPC253476
Remote Similarity	0.6594	NPC187036
Remote Similarity	0.6591	NPC324091
Remote Similarity	0.6588	NPC474081
Remote Similarity	0.6577	NPC40364
Remote Similarity	0.6575	NPC252794
Remote Similarity	0.6564	NPC471122
Remote Similarity	0.6556	NPC173295
Remote Similarity	0.6545	NPC204867
Remote Similarity	0.6538	NPC470822
Remote Similarity	0.6536	NPC65408
Remote Similarity	0.6532	NPC305602
Remote Similarity	0.6532	NPC17497
Remote Similarity	0.6531	NPC476950
Remote Similarity	0.6529	NPC475607
Remote Similarity	0.6527	NPC224970
Remote Similarity	0.6527	NPC167724
Remote Similarity	0.6527	NPC223595
Remote Similarity	0.6524	NPC93653
Remote Similarity	0.6524	NPC315368
Remote Similarity	0.6519	NPC79618
Remote Similarity	0.6516	NPC472241
Remote Similarity	0.6509	NPC473743
Remote Similarity	0.6509	NPC161861
Remote Similarity	0.6506	NPC471124
Remote Similarity	0.6503	NPC123241
Remote Similarity	0.65	NPC473573
Remote Similarity	0.65	NPC288232
Remote Similarity	0.6497	NPC313293
Remote Similarity	0.6497	NPC471195
Remote Similarity	0.6497	NPC471196
Remote Similarity	0.6491	NPC157583
Remote Similarity	0.6491	NPC14325
Remote Similarity	0.6491	NPC14849
Remote Similarity	0.6491	NPC28848
Remote Similarity	0.649	NPC313352
Remote Similarity	0.6488	NPC471943
Remote Similarity	0.6485	NPC199737
Remote Similarity	0.6485	NPC286871
Remote Similarity	0.6479	NPC264580
Remote Similarity	0.6478	NPC300596
Remote Similarity	0.6478	NPC237649
Remote Similarity	0.6475	NPC296163
Remote Similarity	0.6471	NPC475594
Remote Similarity	0.6471	NPC469529
Remote Similarity	0.6471	NPC302790
Remote Similarity	0.6467	NPC114637
Remote Similarity	0.6467	NPC182131
Remote Similarity	0.6453	NPC475761

Drug Structure

NPD6740 OpenBabel08211710072D 31 35 0 0 1 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 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 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 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 0.8660 -2.5000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -2.5000 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 -4.8301 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 -2.5981 -2.5000 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 3 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 -3.4641 -1.0000 0.0000 C 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 -2.5981 -1.5000 0.0000 N 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 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 22 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 15 24 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 28 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001740
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	57340709
ChEBI
CAS Number

Drug Properties

Molecular Weight	410.20
ALogP	-1.2406
MLogP	3.99
XLogP	7.866
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	40.62
RO5 Violation	1