NPASS drugs

Drug Information

Drug ID:	NPD3006
Drug Name:	SDZ-ICM-567
Molecular Formula:	C18H22N2O3
Canonical SMILES:	COc1cccc2c1[nH]cc2C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C
Standard InCHI:	InChI=1S/C18H22N2O3/c1-20-11-6-7-12(20)9-13(8-11)23-18(21)15-10-19-17-14(15)4-3-5-16(17)22-2/h3-5,10-13,19H,6-9H2,1-2H3/t11-,12+,13+
Standard InCHIKey:	GMKZFWHCKJSRHX-ITGUQSILSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3006

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	340
0.1-0.2	1972
0.2-0.3	8224
0.3-0.4	4824
0.4-0.5	11660
0.5-0.6	2163
0.6-0.7	1425
0.7-0.8	271
0.8-0.85	10
0.85-0.9	1
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
High Similarity	0.8919	NPC148889
Intermediate Similarity	0.8305	NPC53534
Intermediate Similarity	0.8273	NPC74360
Intermediate Similarity	0.8174	NPC152620
Intermediate Similarity	0.8165	NPC26679
Intermediate Similarity	0.8122	NPC182222
Intermediate Similarity	0.8114	NPC196718
Intermediate Similarity	0.8035	NPC102593
Intermediate Similarity	0.8028	NPC185782
Intermediate Similarity	0.8018	NPC193238
Intermediate Similarity	0.8	NPC329631
Intermediate Similarity	0.7991	NPC260434
Intermediate Similarity	0.7957	NPC473186
Intermediate Similarity	0.7946	NPC288987
Intermediate Similarity	0.7937	NPC196449
Intermediate Similarity	0.7937	NPC314222
Intermediate Similarity	0.7888	NPC39370
Intermediate Similarity	0.7883	NPC476287
Intermediate Similarity	0.7879	NPC49547
Intermediate Similarity	0.7879	NPC469554
Intermediate Similarity	0.7863	NPC101350
Intermediate Similarity	0.7835	NPC474688
Intermediate Similarity	0.7821	NPC235685
Intermediate Similarity	0.7819	NPC258048
Intermediate Similarity	0.7812	NPC8022
Intermediate Similarity	0.7812	NPC470799
Intermediate Similarity	0.7792	NPC26543
Intermediate Similarity	0.7787	NPC216369
Intermediate Similarity	0.7783	NPC138370
Intermediate Similarity	0.7753	NPC472099
Intermediate Similarity	0.7748	NPC123839
Intermediate Similarity	0.7745	NPC15801
Intermediate Similarity	0.7725	NPC101543
Intermediate Similarity	0.7725	NPC475720
Intermediate Similarity	0.7725	NPC474192
Intermediate Similarity	0.7723	NPC39500
Intermediate Similarity	0.7717	NPC245816
Intermediate Similarity	0.7717	NPC476138
Intermediate Similarity	0.7706	NPC74575
Intermediate Similarity	0.7706	NPC478078
Intermediate Similarity	0.7696	NPC21638
Intermediate Similarity	0.7675	NPC276657
Intermediate Similarity	0.7658	NPC171787
Intermediate Similarity	0.7658	NPC266249
Intermediate Similarity	0.7652	NPC122436
Intermediate Similarity	0.7636	NPC475774
Intermediate Similarity	0.7634	NPC187501
Intermediate Similarity	0.7629	NPC257851
Intermediate Similarity	0.7609	NPC144452
Intermediate Similarity	0.76	NPC472098
Intermediate Similarity	0.76	NPC219087
Intermediate Similarity	0.7595	NPC240384
Intermediate Similarity	0.7588	NPC96321
Intermediate Similarity	0.7588	NPC184408
Intermediate Similarity	0.7573	NPC475844
Intermediate Similarity	0.7552	NPC208522
Intermediate Similarity	0.7546	NPC475190
Intermediate Similarity	0.7535	NPC92111
Intermediate Similarity	0.7531	NPC270515
Intermediate Similarity	0.7531	NPC475816
Intermediate Similarity	0.7522	NPC118940
Intermediate Similarity	0.7522	NPC225279
Intermediate Similarity	0.7511	NPC470018
Intermediate Similarity	0.75	NPC152768
Intermediate Similarity	0.75	NPC165964
Intermediate Similarity	0.75	NPC19872
Intermediate Similarity	0.75	NPC148183
Intermediate Similarity	0.75	NPC36405
Intermediate Similarity	0.75	NPC207686
Intermediate Similarity	0.7489	NPC60621
Intermediate Similarity	0.7488	NPC76748
Intermediate Similarity	0.7479	NPC477549
Intermediate Similarity	0.7478	NPC208084
Intermediate Similarity	0.7468	NPC473105
Intermediate Similarity	0.7465	NPC307963
Intermediate Similarity	0.7459	NPC91868
Intermediate Similarity	0.7459	NPC63971
Intermediate Similarity	0.7457	NPC216612
Intermediate Similarity	0.7456	NPC477979
Intermediate Similarity	0.7447	NPC274640
Intermediate Similarity	0.7445	NPC94157
Intermediate Similarity	0.7442	NPC296527
Intermediate Similarity	0.7434	NPC471304
Intermediate Similarity	0.7419	NPC478083
Intermediate Similarity	0.7418	NPC161801
Intermediate Similarity	0.7411	NPC300156
Intermediate Similarity	0.7404	NPC157931
Intermediate Similarity	0.7384	NPC474701
Intermediate Similarity	0.7383	NPC282103
Intermediate Similarity	0.7381	NPC132385
Intermediate Similarity	0.7378	NPC321428
Intermediate Similarity	0.7373	NPC314954
Intermediate Similarity	0.7373	NPC311906
Intermediate Similarity	0.7362	NPC24370
Intermediate Similarity	0.7362	NPC319232
Intermediate Similarity	0.7359	NPC473041
Intermediate Similarity	0.7348	NPC288349
Intermediate Similarity	0.7345	NPC287208
Intermediate Similarity	0.7342	NPC315491
Intermediate Similarity	0.7342	NPC45459
Intermediate Similarity	0.7333	NPC82053
Intermediate Similarity	0.7331	NPC191489
Intermediate Similarity	0.7328	NPC473188
Intermediate Similarity	0.7324	NPC474798
Intermediate Similarity	0.7322	NPC180504
Intermediate Similarity	0.7318	NPC251090
Intermediate Similarity	0.7315	NPC278434
Intermediate Similarity	0.7304	NPC118228
Intermediate Similarity	0.7303	NPC470022
Intermediate Similarity	0.7301	NPC183777
Intermediate Similarity	0.73	NPC194740
Intermediate Similarity	0.7297	NPC103361
Intermediate Similarity	0.7296	NPC132642
Intermediate Similarity	0.7295	NPC142385
Intermediate Similarity	0.7292	NPC253675
Intermediate Similarity	0.7291	NPC472436
Intermediate Similarity	0.7289	NPC165349
Intermediate Similarity	0.7289	NPC264166
Intermediate Similarity	0.7289	NPC274291
Intermediate Similarity	0.7289	NPC118832
Intermediate Similarity	0.7289	NPC329708
Intermediate Similarity	0.7289	NPC47059
Intermediate Similarity	0.7284	NPC131885
Intermediate Similarity	0.7283	NPC315634
Intermediate Similarity	0.7283	NPC88923
Intermediate Similarity	0.7283	NPC100734
Intermediate Similarity	0.7281	NPC470020
Intermediate Similarity	0.7277	NPC229893
Intermediate Similarity	0.7273	NPC135950
Intermediate Similarity	0.7269	NPC329982
Intermediate Similarity	0.7265	NPC78609
Intermediate Similarity	0.7265	NPC176538
Intermediate Similarity	0.7265	NPC213308
Intermediate Similarity	0.7265	NPC214428
Intermediate Similarity	0.7261	NPC234078
Intermediate Similarity	0.7261	NPC221100
Intermediate Similarity	0.7258	NPC137353
Intermediate Similarity	0.7257	NPC45190
Intermediate Similarity	0.7257	NPC195787
Intermediate Similarity	0.7257	NPC140296
Intermediate Similarity	0.7257	NPC246140
Intermediate Similarity	0.7252	NPC67288
Intermediate Similarity	0.725	NPC323752
Intermediate Similarity	0.7249	NPC146418
Intermediate Similarity	0.7246	NPC179287
Intermediate Similarity	0.7241	NPC305984
Intermediate Similarity	0.724	NPC472435
Intermediate Similarity	0.7236	NPC178858
Intermediate Similarity	0.7227	NPC66777
Intermediate Similarity	0.7227	NPC230403
Intermediate Similarity	0.7227	NPC471762
Intermediate Similarity	0.7225	NPC4687
Intermediate Similarity	0.7224	NPC316224
Intermediate Similarity	0.7222	NPC323969
Intermediate Similarity	0.722	NPC280714
Intermediate Similarity	0.7217	NPC110182
Intermediate Similarity	0.721	NPC303658
Intermediate Similarity	0.721	NPC469594
Intermediate Similarity	0.7207	NPC90229
Intermediate Similarity	0.7207	NPC267928
Intermediate Similarity	0.7205	NPC309845
Intermediate Similarity	0.7203	NPC51388
Intermediate Similarity	0.7202	NPC44354
Intermediate Similarity	0.7191	NPC280799
Intermediate Similarity	0.7188	NPC312870
Intermediate Similarity	0.7188	NPC199851
Intermediate Similarity	0.7188	NPC294909
Intermediate Similarity	0.7188	NPC254240
Intermediate Similarity	0.7188	NPC128265
Intermediate Similarity	0.7186	NPC469592
Intermediate Similarity	0.7186	NPC471080
Intermediate Similarity	0.7186	NPC472291
Intermediate Similarity	0.7186	NPC236668
Intermediate Similarity	0.7184	NPC473540
Intermediate Similarity	0.7184	NPC478081
Intermediate Similarity	0.7184	NPC72905
Intermediate Similarity	0.7179	NPC269270
Intermediate Similarity	0.7179	NPC292958
Intermediate Similarity	0.7171	NPC475301
Intermediate Similarity	0.7171	NPC326930
Intermediate Similarity	0.7171	NPC303374
Intermediate Similarity	0.7167	NPC27041
Intermediate Similarity	0.7167	NPC477112
Intermediate Similarity	0.7167	NPC315062
Intermediate Similarity	0.7167	NPC472285
Intermediate Similarity	0.716	NPC184680
Intermediate Similarity	0.716	NPC472061
Intermediate Similarity	0.7155	NPC246381
Intermediate Similarity	0.7155	NPC146976
Intermediate Similarity	0.7149	NPC54066
Intermediate Similarity	0.7149	NPC14686
Intermediate Similarity	0.7149	NPC88008
Intermediate Similarity	0.7143	NPC472762
Intermediate Similarity	0.7143	NPC477066
Intermediate Similarity	0.7143	NPC264176
Intermediate Similarity	0.7137	NPC132539
Intermediate Similarity	0.7137	NPC285558
Intermediate Similarity	0.7137	NPC471004
Intermediate Similarity	0.7131	NPC470785
Intermediate Similarity	0.713	NPC156704

Drug Structure

NPD3006 OpenBabel08211702562D 24 27 0 0 1 0 0 0 0 0999 V2000 3.1269 -3.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -1.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 1.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 0.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 -1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 -2.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6558 -1.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -1.8095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3668 -3.1185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0216 -1.8677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9116 1.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -0.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 0.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 2.4626 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 2.3179 -2.8095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 3.1749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -1.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 2.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 -0.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 14 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 6 1 6 0 0 0 11 20 1 0 0 0 0 12 7 1 6 0 0 0 12 20 1 0 0 0 0 13 23 1 6 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000713
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	314.16
ALogP	-1.751
MLogP	2.89
XLogP	2.758
HDA	4
HBD	1
Rotatable Bonds	6
TPSA	54.56
RO5 Violation	0