NPASS drugs

Drug Information

Drug ID:	NPD3527
Drug Name:
Molecular Formula:	C19H23NO2
Canonical SMILES:	O=C1C=C[C@]2(C(=C1N)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
Standard InCHI:	InChI=1S/C19H23NO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h3-4,8,10-13H,5-7,9,20H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1
Standard InCHIKey:	DAKHYLIFCYPHQW-KZQROQTASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3527

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	61
0.1-0.2	738
0.2-0.3	5117
0.3-0.4	13657
0.4-0.5	7075
0.5-0.6	3295
0.6-0.7	802
0.7-0.8	126
0.8-0.85	19
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	0.8333	NPC54123
Intermediate Similarity	0.8228	NPC470044
Intermediate Similarity	0.8228	NPC470045
Intermediate Similarity	0.8205	NPC2634
Intermediate Similarity	0.8205	NPC265782
Intermediate Similarity	0.8205	NPC251929
Intermediate Similarity	0.8182	NPC188292
Intermediate Similarity	0.8182	NPC260474
Intermediate Similarity	0.8182	NPC310992
Intermediate Similarity	0.8125	NPC474796
Intermediate Similarity	0.8125	NPC474797
Intermediate Similarity	0.8125	NPC329866
Intermediate Similarity	0.8101	NPC181204
Intermediate Similarity	0.8077	NPC139397
Intermediate Similarity	0.8072	NPC170793
Intermediate Similarity	0.8025	NPC473171
Intermediate Similarity	0.8	NPC303613
Intermediate Similarity	0.8	NPC474228
Intermediate Similarity	0.8	NPC251705
Intermediate Similarity	0.7975	NPC260040
Intermediate Similarity	0.7975	NPC307176
Intermediate Similarity	0.7949	NPC87141
Intermediate Similarity	0.7927	NPC469793
Intermediate Similarity	0.7927	NPC469796
Intermediate Similarity	0.7927	NPC69408
Intermediate Similarity	0.7901	NPC309852
Intermediate Similarity	0.7875	NPC115023
Intermediate Similarity	0.7875	NPC305501
Intermediate Similarity	0.7875	NPC470078
Intermediate Similarity	0.7875	NPC5701
Intermediate Similarity	0.7875	NPC234707
Intermediate Similarity	0.7848	NPC256846
Intermediate Similarity	0.7805	NPC293803
Intermediate Similarity	0.7792	NPC251118
Intermediate Similarity	0.775	NPC159577
Intermediate Similarity	0.775	NPC35734
Intermediate Similarity	0.775	NPC282593
Intermediate Similarity	0.7692	NPC323005
Intermediate Similarity	0.7683	NPC255021
Intermediate Similarity	0.7662	NPC212210
Intermediate Similarity	0.7647	NPC90965
Intermediate Similarity	0.7625	NPC182815
Intermediate Similarity	0.7614	NPC87552
Intermediate Similarity	0.759	NPC255650
Intermediate Similarity	0.7558	NPC474509
Intermediate Similarity	0.7532	NPC288253
Intermediate Similarity	0.7529	NPC189485
Intermediate Similarity	0.75	NPC21667
Intermediate Similarity	0.75	NPC20610
Intermediate Similarity	0.75	NPC1254
Intermediate Similarity	0.7468	NPC92327
Intermediate Similarity	0.7442	NPC27817
Intermediate Similarity	0.7439	NPC223187
Intermediate Similarity	0.7436	NPC469662
Intermediate Similarity	0.7386	NPC3511
Intermediate Similarity	0.7386	NPC469799
Intermediate Similarity	0.7386	NPC469806
Intermediate Similarity	0.7386	NPC469805
Intermediate Similarity	0.7386	NPC142253
Intermediate Similarity	0.7386	NPC469804
Intermediate Similarity	0.7375	NPC475523
Intermediate Similarity	0.7375	NPC176107
Intermediate Similarity	0.7363	NPC136548
Intermediate Similarity	0.7356	NPC469798
Intermediate Similarity	0.7356	NPC469797
Intermediate Similarity	0.7326	NPC469996
Intermediate Similarity	0.7317	NPC40574
Intermediate Similarity	0.7308	NPC202118
Intermediate Similarity	0.7308	NPC165695
Intermediate Similarity	0.7308	NPC197238
Intermediate Similarity	0.7303	NPC474790
Intermediate Similarity	0.7303	NPC3856
Intermediate Similarity	0.7303	NPC474976
Intermediate Similarity	0.7303	NPC279639
Intermediate Similarity	0.7284	NPC155198
Intermediate Similarity	0.7273	NPC4166
Intermediate Similarity	0.7273	NPC127582
Intermediate Similarity	0.725	NPC176171
Intermediate Similarity	0.7234	NPC204341
Intermediate Similarity	0.7229	NPC225467
Intermediate Similarity	0.7229	NPC190035
Intermediate Similarity	0.7215	NPC4638
Intermediate Similarity	0.7215	NPC475124
Intermediate Similarity	0.7215	NPC285371
Intermediate Similarity	0.7191	NPC472239
Intermediate Similarity	0.7191	NPC311092
Intermediate Similarity	0.7184	NPC175585
Intermediate Similarity	0.7179	NPC213152
Intermediate Similarity	0.7176	NPC476346
Intermediate Similarity	0.7174	NPC75315
Intermediate Similarity	0.7174	NPC476293
Intermediate Similarity	0.7174	NPC163016
Intermediate Similarity	0.7172	NPC34193
Intermediate Similarity	0.716	NPC193770
Intermediate Similarity	0.7143	NPC472304
Intermediate Similarity	0.7143	NPC8571
Intermediate Similarity	0.7143	NPC182106
Intermediate Similarity	0.7143	NPC259261
Intermediate Similarity	0.7143	NPC311769
Intermediate Similarity	0.7143	NPC29447
Intermediate Similarity	0.7143	NPC276764
Intermediate Similarity	0.7128	NPC129913
Intermediate Similarity	0.7126	NPC470052
Intermediate Similarity	0.7126	NPC82635
Intermediate Similarity	0.7111	NPC118423
Intermediate Similarity	0.7111	NPC69279
Intermediate Similarity	0.7111	NPC41539
Intermediate Similarity	0.7111	NPC83569
Intermediate Similarity	0.7108	NPC214770
Intermediate Similarity	0.7108	NPC477856
Intermediate Similarity	0.7093	NPC474463
Intermediate Similarity	0.7093	NPC110725
Intermediate Similarity	0.7089	NPC32285
Intermediate Similarity	0.7083	NPC476754
Intermediate Similarity	0.7079	NPC225515
Intermediate Similarity	0.7079	NPC475833
Intermediate Similarity	0.7065	NPC222613
Intermediate Similarity	0.7065	NPC118648
Intermediate Similarity	0.7065	NPC475022
Intermediate Similarity	0.7059	NPC128346
Intermediate Similarity	0.7059	NPC219232
Intermediate Similarity	0.7053	NPC19114
Intermediate Similarity	0.7051	NPC25853
Intermediate Similarity	0.7045	NPC472490
Intermediate Similarity	0.7041	NPC184033
Intermediate Similarity	0.7033	NPC473246
Intermediate Similarity	0.7024	NPC474562
Intermediate Similarity	0.7021	NPC249312
Intermediate Similarity	0.7021	NPC474844
Intermediate Similarity	0.7013	NPC266295
Intermediate Similarity	0.7013	NPC56905
Intermediate Similarity	0.7013	NPC311852
Intermediate Similarity	0.7013	NPC27610
Intermediate Similarity	0.7013	NPC94991
Intermediate Similarity	0.7011	NPC91665
Intermediate Similarity	0.701	NPC171395
Intermediate Similarity	0.7	NPC193347
Intermediate Similarity	0.7	NPC472867
Intermediate Similarity	0.7	NPC268122
Intermediate Similarity	0.7	NPC321289
Intermediate Similarity	0.7	NPC100297
Intermediate Similarity	0.7	NPC477581
Intermediate Similarity	0.7	NPC320514
Intermediate Similarity	0.7	NPC327969
Intermediate Similarity	0.7	NPC477583
Remote Similarity	0.6989	NPC93778
Remote Similarity	0.6988	NPC286814
Remote Similarity	0.6988	NPC477857
Remote Similarity	0.6979	NPC476753
Remote Similarity	0.6979	NPC250575
Remote Similarity	0.6979	NPC134826
Remote Similarity	0.6979	NPC476752
Remote Similarity	0.6966	NPC476809
Remote Similarity	0.6966	NPC287063
Remote Similarity	0.6966	NPC472478
Remote Similarity	0.6966	NPC108955
Remote Similarity	0.6962	NPC60565
Remote Similarity	0.6961	NPC469958
Remote Similarity	0.6957	NPC470048
Remote Similarity	0.6957	NPC472931
Remote Similarity	0.6957	NPC472940
Remote Similarity	0.6957	NPC11711
Remote Similarity	0.6951	NPC4370
Remote Similarity	0.6951	NPC290350
Remote Similarity	0.6941	NPC109576
Remote Similarity	0.6941	NPC180015
Remote Similarity	0.6941	NPC130016
Remote Similarity	0.6941	NPC56747
Remote Similarity	0.6932	NPC228911
Remote Similarity	0.6932	NPC115515
Remote Similarity	0.6931	NPC58200
Remote Similarity	0.6923	NPC470015
Remote Similarity	0.6923	NPC168188
Remote Similarity	0.6915	NPC318578
Remote Similarity	0.6915	NPC259252
Remote Similarity	0.6907	NPC56525
Remote Similarity	0.6893	NPC230677
Remote Similarity	0.6889	NPC477372
Remote Similarity	0.6889	NPC116797
Remote Similarity	0.6889	NPC201912
Remote Similarity	0.6889	NPC55869
Remote Similarity	0.6889	NPC121984
Remote Similarity	0.6889	NPC99308
Remote Similarity	0.6889	NPC474085
Remote Similarity	0.6889	NPC475863
Remote Similarity	0.6889	NPC38350
Remote Similarity	0.6889	NPC477582
Remote Similarity	0.6889	NPC470034
Remote Similarity	0.6883	NPC115385
Remote Similarity	0.6882	NPC168248
Remote Similarity	0.6875	NPC472306
Remote Similarity	0.6867	NPC142754
Remote Similarity	0.6867	NPC82477
Remote Similarity	0.6867	NPC39157
Remote Similarity	0.6867	NPC296697
Remote Similarity	0.686	NPC211641
Remote Similarity	0.6854	NPC190211
Remote Similarity	0.6848	NPC237712
Remote Similarity	0.6848	NPC214043
Remote Similarity	0.6848	NPC320801

Drug Structure

NPD3527 OpenBabel08211703112D 24 27 0 0 1 0 0 0 0 0999 V2000 -2.5172 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 2.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 1.4523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6783 0.9677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5178 2.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1946 2.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 2.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 1.4519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3569 3.8731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0643 2.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -1.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1958 4.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 19 1 0 0 0 0 10 18 1 0 0 0 0 11 3 1 1 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 19 1 6 0 0 0 13 18 1 6 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 20 1 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003157
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	297.17
ALogP	0.4267
MLogP	3.22
XLogP	2.893
HDA	3
HBD	1
Rotatable Bonds	3
TPSA	60.16
RO5 Violation	0