NPASS drugs

Drug Information

Drug ID:	NPD4727
Drug Name:	GCC-1290K
Molecular Formula:	C21H29NO4
Canonical SMILES:	CC(OC(=O)OCOc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@H](C2)NCC1)C
Standard InCHI:	InChI=1S/C21H29NO4/c1-14(2)26-20(23)25-13-24-16-7-6-15-11-19-17-5-3-4-8-21(17,9-10-22-19)18(15)12-16/h6-7,12,14,17,19,22H,3-5,8-11,13H2,1-2H3/t17-,19+,21+/m1/s1
Standard InCHIKey:	XUUSKRFBAUMDGN-LMNJBCLMSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4727

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	146
0.1-0.2	1043
0.2-0.3	2523
0.3-0.4	7491
0.4-0.5	6078
0.5-0.6	10390
0.6-0.7	2896
0.7-0.8	315
0.8-0.85	7
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	0.8794	NPC325568
Intermediate Similarity	0.8207	NPC149379
Intermediate Similarity	0.8199	NPC304659
Intermediate Similarity	0.8199	NPC86144
Intermediate Similarity	0.8075	NPC189470
Intermediate Similarity	0.8049	NPC6152
Intermediate Similarity	0.8013	NPC470925
Intermediate Similarity	0.8012	NPC329969
Intermediate Similarity	0.7987	NPC126519
Intermediate Similarity	0.7987	NPC203784
Intermediate Similarity	0.7987	NPC170503
Intermediate Similarity	0.7976	NPC267408
Intermediate Similarity	0.795	NPC475780
Intermediate Similarity	0.7882	NPC275132
Intermediate Similarity	0.784	NPC306902
Intermediate Similarity	0.784	NPC477559
Intermediate Similarity	0.784	NPC266753
Intermediate Similarity	0.784	NPC232924
Intermediate Similarity	0.784	NPC160298
Intermediate Similarity	0.7831	NPC152212
Intermediate Similarity	0.7824	NPC32413
Intermediate Similarity	0.7824	NPC474506
Intermediate Similarity	0.7823	NPC126859
Intermediate Similarity	0.7823	NPC259665
Intermediate Similarity	0.7823	NPC89769
Intermediate Similarity	0.7811	NPC23219
Intermediate Similarity	0.7765	NPC470879
Intermediate Similarity	0.7765	NPC258695
Intermediate Similarity	0.7758	NPC24264
Intermediate Similarity	0.7758	NPC476432
Intermediate Similarity	0.7755	NPC124802
Intermediate Similarity	0.7751	NPC112575
Intermediate Similarity	0.7733	NPC135772
Intermediate Similarity	0.7719	NPC476574
Intermediate Similarity	0.7719	NPC312918
Intermediate Similarity	0.7719	NPC155442
Intermediate Similarity	0.7719	NPC477561
Intermediate Similarity	0.7714	NPC475754
Intermediate Similarity	0.7711	NPC247389
Intermediate Similarity	0.7702	NPC76079
Intermediate Similarity	0.7697	NPC225774
Intermediate Similarity	0.7697	NPC16805
Intermediate Similarity	0.7697	NPC302527
Intermediate Similarity	0.7697	NPC167546
Intermediate Similarity	0.7692	NPC477558
Intermediate Similarity	0.7687	NPC268763
Intermediate Similarity	0.7687	NPC66177
Intermediate Similarity	0.7687	NPC8305
Intermediate Similarity	0.7674	NPC476575
Intermediate Similarity	0.7669	NPC7393
Intermediate Similarity	0.7665	NPC241055
Intermediate Similarity	0.7658	NPC475959
Intermediate Similarity	0.7655	NPC217277
Intermediate Similarity	0.7651	NPC81247
Intermediate Similarity	0.7651	NPC219341
Intermediate Similarity	0.7651	NPC35627
Intermediate Similarity	0.7651	NPC476573
Intermediate Similarity	0.7625	NPC326316
Intermediate Similarity	0.7625	NPC8337
Intermediate Similarity	0.7625	NPC85747
Intermediate Similarity	0.7625	NPC81733
Intermediate Similarity	0.7607	NPC79328
Intermediate Similarity	0.7605	NPC210918
Intermediate Similarity	0.7605	NPC204947
Intermediate Similarity	0.7605	NPC298979
Intermediate Similarity	0.7602	NPC118633
Intermediate Similarity	0.7602	NPC294790
Intermediate Similarity	0.7602	NPC148693
Intermediate Similarity	0.7593	NPC78733
Intermediate Similarity	0.759	NPC168409
Intermediate Similarity	0.7571	NPC117717
Intermediate Similarity	0.7548	NPC323204
Intermediate Similarity	0.7546	NPC146288
Intermediate Similarity	0.7546	NPC323443
Intermediate Similarity	0.7546	NPC180756
Intermediate Similarity	0.7545	NPC195392
Intermediate Similarity	0.7543	NPC57036
Intermediate Similarity	0.7529	NPC477020
Intermediate Similarity	0.7529	NPC66341
Intermediate Similarity	0.7529	NPC192135
Intermediate Similarity	0.7515	NPC26240
Intermediate Similarity	0.7515	NPC69712
Intermediate Similarity	0.7515	NPC477562
Intermediate Similarity	0.75	NPC57812
Intermediate Similarity	0.75	NPC237579
Intermediate Similarity	0.75	NPC476572
Intermediate Similarity	0.75	NPC207824
Intermediate Similarity	0.75	NPC476576
Intermediate Similarity	0.75	NPC474324
Intermediate Similarity	0.75	NPC60538
Intermediate Similarity	0.75	NPC186546
Intermediate Similarity	0.7485	NPC41178
Intermediate Similarity	0.7485	NPC209377
Intermediate Similarity	0.7485	NPC187022
Intermediate Similarity	0.7485	NPC138487
Intermediate Similarity	0.7485	NPC99659
Intermediate Similarity	0.7485	NPC325871
Intermediate Similarity	0.7485	NPC80129
Intermediate Similarity	0.7485	NPC216459
Intermediate Similarity	0.7484	NPC253883
Intermediate Similarity	0.7484	NPC90844
Intermediate Similarity	0.7484	NPC144863
Intermediate Similarity	0.7484	NPC95075
Intermediate Similarity	0.7471	NPC19520
Intermediate Similarity	0.7471	NPC248642
Intermediate Similarity	0.7471	NPC149090
Intermediate Similarity	0.7469	NPC210148
Intermediate Similarity	0.7469	NPC233029
Intermediate Similarity	0.7468	NPC145304
Intermediate Similarity	0.7468	NPC253429
Intermediate Similarity	0.7457	NPC126284
Intermediate Similarity	0.7456	NPC475845
Intermediate Similarity	0.7455	NPC477080
Intermediate Similarity	0.744	NPC56887
Intermediate Similarity	0.744	NPC223077
Intermediate Similarity	0.744	NPC193853
Intermediate Similarity	0.7439	NPC29647
Intermediate Similarity	0.7436	NPC328750
Intermediate Similarity	0.7436	NPC213206
Intermediate Similarity	0.7436	NPC188163
Intermediate Similarity	0.7436	NPC474915
Intermediate Similarity	0.7429	NPC156576
Intermediate Similarity	0.7412	NPC474708
Intermediate Similarity	0.7407	NPC76213
Intermediate Similarity	0.7407	NPC277669
Intermediate Similarity	0.7399	NPC114364
Intermediate Similarity	0.7399	NPC320223
Intermediate Similarity	0.7391	NPC219162
Intermediate Similarity	0.7391	NPC211296
Intermediate Similarity	0.7391	NPC92541
Intermediate Similarity	0.7384	NPC229166
Intermediate Similarity	0.7384	NPC128560
Intermediate Similarity	0.7384	NPC199465
Intermediate Similarity	0.7372	NPC314682
Intermediate Similarity	0.7371	NPC116284
Intermediate Similarity	0.7362	NPC148898
Intermediate Similarity	0.7356	NPC220961
Intermediate Similarity	0.7356	NPC474507
Intermediate Similarity	0.7342	NPC136860
Intermediate Similarity	0.7342	NPC128019
Intermediate Similarity	0.7342	NPC476567
Intermediate Similarity	0.7333	NPC31311
Intermediate Similarity	0.7333	NPC234392
Intermediate Similarity	0.7329	NPC130941
Intermediate Similarity	0.7329	NPC7467
Intermediate Similarity	0.7325	NPC204546
Intermediate Similarity	0.7321	NPC218614
Intermediate Similarity	0.7321	NPC475393
Intermediate Similarity	0.732	NPC160692
Intermediate Similarity	0.7317	NPC477564
Intermediate Similarity	0.7317	NPC2295
Intermediate Similarity	0.7315	NPC17348
Intermediate Similarity	0.7314	NPC115906
Intermediate Similarity	0.7305	NPC97072
Intermediate Similarity	0.7305	NPC166014
Intermediate Similarity	0.7305	NPC215829
Intermediate Similarity	0.7305	NPC4304
Intermediate Similarity	0.7305	NPC226428
Intermediate Similarity	0.7305	NPC27410
Intermediate Similarity	0.7283	NPC304675
Intermediate Similarity	0.7278	NPC2770
Intermediate Similarity	0.7278	NPC255607
Intermediate Similarity	0.7278	NPC39103
Intermediate Similarity	0.7278	NPC3375
Intermediate Similarity	0.7278	NPC180306
Intermediate Similarity	0.7273	NPC123323
Intermediate Similarity	0.7273	NPC93593
Intermediate Similarity	0.7267	NPC106295
Intermediate Similarity	0.7267	NPC51957
Intermediate Similarity	0.7267	NPC210437
Intermediate Similarity	0.7267	NPC16107
Intermediate Similarity	0.7267	NPC476144
Intermediate Similarity	0.7267	NPC65403
Intermediate Similarity	0.726	NPC321133
Intermediate Similarity	0.7256	NPC114124
Intermediate Similarity	0.7256	NPC26601
Intermediate Similarity	0.7251	NPC266176
Intermediate Similarity	0.7251	NPC82533
Intermediate Similarity	0.7251	NPC158148
Intermediate Similarity	0.7251	NPC290759
Intermediate Similarity	0.7247	NPC214116
Intermediate Similarity	0.7246	NPC111485
Intermediate Similarity	0.7244	NPC318591
Intermediate Similarity	0.7244	NPC231163
Intermediate Similarity	0.7241	NPC173416
Intermediate Similarity	0.7241	NPC237044
Intermediate Similarity	0.7241	NPC476577
Intermediate Similarity	0.7241	NPC474470
Intermediate Similarity	0.7241	NPC287588
Intermediate Similarity	0.7241	NPC148709
Intermediate Similarity	0.7235	NPC124657
Intermediate Similarity	0.723	NPC298486
Intermediate Similarity	0.7222	NPC33900
Intermediate Similarity	0.7219	NPC324144
Intermediate Similarity	0.7219	NPC177167
Intermediate Similarity	0.7219	NPC1229
Intermediate Similarity	0.7219	NPC320104
Intermediate Similarity	0.7219	NPC233650
Intermediate Similarity	0.7209	NPC311991
Intermediate Similarity	0.7209	NPC75958

Drug Structure

NPD4727 OpenBabel08211705272D 27 30 0 0 1 0 0 0 0 0999 V2000 3.9745 -6.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6536 -6.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 -3.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -2.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 -2.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1334 0.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 -0.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1645 -1.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4544 -0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1338 -1.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8133 -2.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8140 -5.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 -0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 -1.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4854 -1.8088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2941 -1.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4852 -0.8393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9741 -4.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 -1.3236 0.0000 C 0 0 2 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 3.1346 -4.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8130 -1.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 -3.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8137 -4.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9365 0.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 1 0 0 0 18 21 1 0 0 0 0 19 11 1 1 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 8 1 1 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015139
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	359.21
ALogP	-0.7118
MLogP	3.22
XLogP	5.19
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	56.79
RO5 Violation	1