NPASS drugs

Drug Information

Drug ID:	NPD6060
Drug Name:
Molecular Formula:	C24H33N3O2
Canonical SMILES:	COc1ccccc1N1CCN(CC1)CC(C(=NC(C)(C)C)O)c1ccccc1
Standard InCHI:	InChI=1S/C24H33N3O2/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4/h5-13,20H,14-18H2,1-4H3,(H,25,28)
Standard InCHIKey:	UMTDAKAAYOXIKU-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6060

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	193
0.1-0.2	1172
0.2-0.3	6970
0.3-0.4	5537
0.4-0.5	8986
0.5-0.6	6432
0.6-0.7	1533
0.7-0.8	67
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	0.7901	NPC315257
Intermediate Similarity	0.7532	NPC212850
Intermediate Similarity	0.7532	NPC189724
Intermediate Similarity	0.7532	NPC83289
Intermediate Similarity	0.7514	NPC473432
Intermediate Similarity	0.75	NPC177404
Intermediate Similarity	0.7453	NPC247298
Intermediate Similarity	0.7425	NPC26850
Intermediate Similarity	0.74	NPC471315
Intermediate Similarity	0.74	NPC471314
Intermediate Similarity	0.7362	NPC245974
Intermediate Similarity	0.7353	NPC118511
Intermediate Similarity	0.7349	NPC26872
Intermediate Similarity	0.7312	NPC314113
Intermediate Similarity	0.7294	NPC133470
Intermediate Similarity	0.7294	NPC289776
Intermediate Similarity	0.7294	NPC191863
Intermediate Similarity	0.7261	NPC184437
Intermediate Similarity	0.724	NPC469589
Intermediate Similarity	0.7232	NPC472168
Intermediate Similarity	0.7222	NPC42591
Intermediate Similarity	0.72	NPC471308
Intermediate Similarity	0.72	NPC53596
Intermediate Similarity	0.72	NPC160120
Intermediate Similarity	0.72	NPC289330
Intermediate Similarity	0.72	NPC17388
Intermediate Similarity	0.72	NPC321133
Intermediate Similarity	0.7176	NPC301163
Intermediate Similarity	0.7173	NPC472111
Intermediate Similarity	0.716	NPC10730
Intermediate Similarity	0.716	NPC10875
Intermediate Similarity	0.7158	NPC475774
Intermediate Similarity	0.712	NPC118832
Intermediate Similarity	0.712	NPC165349
Intermediate Similarity	0.712	NPC47059
Intermediate Similarity	0.712	NPC329708
Intermediate Similarity	0.712	NPC274291
Intermediate Similarity	0.712	NPC473422
Intermediate Similarity	0.712	NPC264166
Intermediate Similarity	0.7112	NPC267928
Intermediate Similarity	0.7111	NPC98197
Intermediate Similarity	0.711	NPC24954
Intermediate Similarity	0.711	NPC70172
Intermediate Similarity	0.711	NPC254700
Intermediate Similarity	0.7104	NPC217294
Intermediate Similarity	0.7104	NPC110741
Intermediate Similarity	0.7093	NPC315498
Intermediate Similarity	0.7093	NPC230942
Intermediate Similarity	0.7091	NPC9373
Intermediate Similarity	0.7089	NPC274732
Intermediate Similarity	0.7086	NPC477888
Intermediate Similarity	0.7079	NPC283152
Intermediate Similarity	0.7062	NPC312872
Intermediate Similarity	0.7056	NPC118776
Intermediate Similarity	0.7027	NPC28510
Intermediate Similarity	0.7025	NPC313466
Intermediate Similarity	0.7021	NPC314948
Intermediate Similarity	0.702	NPC43275
Intermediate Similarity	0.7018	NPC319320
Intermediate Similarity	0.7018	NPC287757
Intermediate Similarity	0.7016	NPC52801
Intermediate Similarity	0.7016	NPC311357
Intermediate Similarity	0.7006	NPC476151
Intermediate Similarity	0.7005	NPC471080
Intermediate Similarity	0.7005	NPC469592
Intermediate Similarity	0.7	NPC168486
Intermediate Similarity	0.7	NPC222592
Remote Similarity	0.6995	NPC276674
Remote Similarity	0.6995	NPC33902
Remote Similarity	0.6988	NPC185838
Remote Similarity	0.6983	NPC285941
Remote Similarity	0.6981	NPC471953
Remote Similarity	0.6973	NPC174629
Remote Similarity	0.6957	NPC21425
Remote Similarity	0.6952	NPC78284
Remote Similarity	0.6949	NPC85482
Remote Similarity	0.6946	NPC254798
Remote Similarity	0.6936	NPC306366
Remote Similarity	0.6932	NPC1527
Remote Similarity	0.6932	NPC33507
Remote Similarity	0.6931	NPC161804
Remote Similarity	0.6931	NPC478049
Remote Similarity	0.6927	NPC288943
Remote Similarity	0.6923	NPC287208
Remote Similarity	0.6923	NPC477565
Remote Similarity	0.6923	NPC475910
Remote Similarity	0.6923	NPC103379
Remote Similarity	0.6919	NPC477186
Remote Similarity	0.6914	NPC204179
Remote Similarity	0.6914	NPC471178
Remote Similarity	0.6911	NPC19872
Remote Similarity	0.6911	NPC329747
Remote Similarity	0.691	NPC66573
Remote Similarity	0.6905	NPC324081
Remote Similarity	0.6905	NPC191376
Remote Similarity	0.6905	NPC179825
Remote Similarity	0.6905	NPC321505
Remote Similarity	0.6904	NPC471532
Remote Similarity	0.6903	NPC211218
Remote Similarity	0.6898	NPC114335
Remote Similarity	0.6898	NPC204970
Remote Similarity	0.6898	NPC280964
Remote Similarity	0.6898	NPC141915
Remote Similarity	0.6897	NPC216816
Remote Similarity	0.6897	NPC124542
Remote Similarity	0.6897	NPC59779
Remote Similarity	0.6897	NPC471177
Remote Similarity	0.6894	NPC29650
Remote Similarity	0.6891	NPC245816
Remote Similarity	0.6891	NPC476138
Remote Similarity	0.689	NPC314682
Remote Similarity	0.6887	NPC323948
Remote Similarity	0.6885	NPC469829
Remote Similarity	0.6885	NPC320394
Remote Similarity	0.6875	NPC470586
Remote Similarity	0.6868	NPC266551
Remote Similarity	0.6868	NPC219963
Remote Similarity	0.6868	NPC161887
Remote Similarity	0.6866	NPC469594
Remote Similarity	0.6864	NPC147390
Remote Similarity	0.6864	NPC246587
Remote Similarity	0.6864	NPC135538
Remote Similarity	0.6864	NPC476571
Remote Similarity	0.6864	NPC428
Remote Similarity	0.6864	NPC24233
Remote Similarity	0.6863	NPC41801
Remote Similarity	0.6862	NPC203972
Remote Similarity	0.6859	NPC95733
Remote Similarity	0.6859	NPC18487
Remote Similarity	0.6859	NPC62101
Remote Similarity	0.6852	NPC138365
Remote Similarity	0.6848	NPC188163
Remote Similarity	0.6848	NPC474915
Remote Similarity	0.6848	NPC328750
Remote Similarity	0.6848	NPC213206
Remote Similarity	0.6848	NPC313886
Remote Similarity	0.6846	NPC264782
Remote Similarity	0.6845	NPC470483
Remote Similarity	0.6839	NPC231862
Remote Similarity	0.6839	NPC93653
Remote Similarity	0.6836	NPC44161
Remote Similarity	0.6833	NPC134586
Remote Similarity	0.6828	NPC320088
Remote Similarity	0.6821	NPC195787
Remote Similarity	0.6821	NPC246140
Remote Similarity	0.6815	NPC29477
Remote Similarity	0.6811	NPC204385
Remote Similarity	0.6811	NPC314573
Remote Similarity	0.6809	NPC195268
Remote Similarity	0.6809	NPC133140
Remote Similarity	0.6804	NPC473460
Remote Similarity	0.6804	NPC223427
Remote Similarity	0.68	NPC85651
Remote Similarity	0.68	NPC476231
Remote Similarity	0.6798	NPC132642
Remote Similarity	0.6796	NPC211997
Remote Similarity	0.6795	NPC315632
Remote Similarity	0.6795	NPC307020
Remote Similarity	0.6793	NPC62069
Remote Similarity	0.6784	NPC94157
Remote Similarity	0.6784	NPC274026
Remote Similarity	0.6784	NPC219383
Remote Similarity	0.6784	NPC26679
Remote Similarity	0.678	NPC472114
Remote Similarity	0.678	NPC314861
Remote Similarity	0.678	NPC472115
Remote Similarity	0.6776	NPC470474
Remote Similarity	0.6776	NPC190461
Remote Similarity	0.6776	NPC116096
Remote Similarity	0.6776	NPC270301
Remote Similarity	0.6774	NPC66083
Remote Similarity	0.6772	NPC289786
Remote Similarity	0.6772	NPC470485
Remote Similarity	0.6771	NPC128823
Remote Similarity	0.6769	NPC470484
Remote Similarity	0.6768	NPC471316
Remote Similarity	0.6766	NPC470799
Remote Similarity	0.6766	NPC260601
Remote Similarity	0.6766	NPC8022
Remote Similarity	0.6765	NPC7467
Remote Similarity	0.676	NPC121658
Remote Similarity	0.676	NPC14651
Remote Similarity	0.6757	NPC20249
Remote Similarity	0.6755	NPC303370
Remote Similarity	0.6753	NPC263835
Remote Similarity	0.6752	NPC325013
Remote Similarity	0.675	NPC478074
Remote Similarity	0.6747	NPC470925
Remote Similarity	0.6744	NPC476568
Remote Similarity	0.674	NPC194724
Remote Similarity	0.674	NPC168153
Remote Similarity	0.6738	NPC242928
Remote Similarity	0.6736	NPC329793
Remote Similarity	0.6732	NPC280272
Remote Similarity	0.6728	NPC297584
Remote Similarity	0.6725	NPC60538
Remote Similarity	0.6725	NPC207824
Remote Similarity	0.6724	NPC278799
Remote Similarity	0.6724	NPC207757
Remote Similarity	0.6724	NPC2413

Drug Structure

NPD6060 OpenBabel08211708292D 30 32 0 0 1 0 0 0 0 0999 V2000 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 3.8660 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 5.1962 -2.0000 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 6.0622 -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 -1.5000 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 6.0622 -0.5000 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 -0.8660 -0.5000 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 2.5981 1.5000 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 1.7321 1.0000 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 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 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 0.0000 0.0000 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 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 6.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 21 2 0 0 0 0 13 22 2 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 22 29 1 0 0 0 0 23 25 2 3 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001508
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	115111
ChEBI
CAS Number

Drug Properties

Molecular Weight	395.26
ALogP	0.8399
MLogP	3.55
XLogP	5.601
HDA	4
HBD	1
Rotatable Bonds	12
TPSA	48.3
RO5 Violation	1