NPASS drugs

Drug Information

Drug ID:	NPD7972
Drug Name:	NA-808
Molecular Formula:	C35H49NO10
Canonical SMILES:	CCCCCCCC(=O)CCCCCC/C=C/C([C@](C(=O)O)(CC(=O)O)O)C(=N[C@H](C(=O)O)Cc1ccc(cc1)OCC#CC)O
Standard InCHI:	InChI=1S/C35H49NO10/c1-3-5-7-10-13-16-27(37)17-14-11-8-9-12-15-18-29(35(45,34(43)44)25-31(38)39)32(40)36-30(33(41)42)24-26-19-21-28(22-20-26)46-23-6-4-2/h15,18-22,29-30,45H,3,5,7-14,16-17,23-25H2,1-2H3,(H,36,40)(H,38,39)(H,41,42)(H,43,44)/b18-15+/t29?,30-,35-/m0/s1
Standard InCHIKey:	RZHKGHCZVMTIDL-AMKOYFMNSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7972

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	128
0.1-0.2	680
0.2-0.3	2306
0.3-0.4	6341
0.4-0.5	6963
0.5-0.6	6877
0.6-0.7	7456
0.7-0.8	133
0.8-0.85	6
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	0.8493	NPC470392
Intermediate Similarity	0.8125	NPC56635
Intermediate Similarity	0.8121	NPC196091
Intermediate Similarity	0.8025	NPC132771
Intermediate Similarity	0.8012	NPC212699
Intermediate Similarity	0.8012	NPC207675
Intermediate Similarity	0.7836	NPC475421
Intermediate Similarity	0.7784	NPC473502
Intermediate Similarity	0.7727	NPC6570
Intermediate Similarity	0.7701	NPC470903
Intermediate Similarity	0.7701	NPC470112
Intermediate Similarity	0.7701	NPC167763
Intermediate Similarity	0.7692	NPC471568
Intermediate Similarity	0.7692	NPC473693
Intermediate Similarity	0.7682	NPC478147
Intermediate Similarity	0.7643	NPC91953
Intermediate Similarity	0.7616	NPC296712
Intermediate Similarity	0.7614	NPC299806
Intermediate Similarity	0.7614	NPC315542
Intermediate Similarity	0.758	NPC197921
Intermediate Similarity	0.7532	NPC469360
Intermediate Similarity	0.7529	NPC186617
Intermediate Similarity	0.7516	NPC313414
Intermediate Similarity	0.7468	NPC45191
Intermediate Similarity	0.7456	NPC472923
Intermediate Similarity	0.7405	NPC471201
Intermediate Similarity	0.7396	NPC67080
Intermediate Similarity	0.7389	NPC471395
Intermediate Similarity	0.7381	NPC476194
Intermediate Similarity	0.7365	NPC319950
Intermediate Similarity	0.7333	NPC142577
Intermediate Similarity	0.7333	NPC474862
Intermediate Similarity	0.7321	NPC287757
Intermediate Similarity	0.7321	NPC319320
Intermediate Similarity	0.7317	NPC324081
Intermediate Similarity	0.7314	NPC477115
Intermediate Similarity	0.7312	NPC189724
Intermediate Similarity	0.7312	NPC83289
Intermediate Similarity	0.7312	NPC212850
Intermediate Similarity	0.7308	NPC244866
Intermediate Similarity	0.7296	NPC322526
Intermediate Similarity	0.7288	NPC45112
Intermediate Similarity	0.7288	NPC134413
Intermediate Similarity	0.7288	NPC271958
Intermediate Similarity	0.7288	NPC263507
Intermediate Similarity	0.7283	NPC151030
Intermediate Similarity	0.7283	NPC269383
Intermediate Similarity	0.7262	NPC187028
Intermediate Similarity	0.7262	NPC18249
Intermediate Similarity	0.7262	NPC197741
Intermediate Similarity	0.7262	NPC305700
Intermediate Similarity	0.7262	NPC140915
Intermediate Similarity	0.7262	NPC10221
Intermediate Similarity	0.7261	NPC169766
Intermediate Similarity	0.7239	NPC247298
Intermediate Similarity	0.7237	NPC476241
Intermediate Similarity	0.7237	NPC476260
Intermediate Similarity	0.7233	NPC473055
Intermediate Similarity	0.7233	NPC473052
Intermediate Similarity	0.7209	NPC469479
Intermediate Similarity	0.7208	NPC476353
Intermediate Similarity	0.7197	NPC274732
Intermediate Similarity	0.7197	NPC471953
Intermediate Similarity	0.7197	NPC328070
Intermediate Similarity	0.719	NPC476179
Intermediate Similarity	0.719	NPC476125
Intermediate Similarity	0.717	NPC471029
Intermediate Similarity	0.7152	NPC476281
Intermediate Similarity	0.7152	NPC476184
Intermediate Similarity	0.7152	NPC245974
Intermediate Similarity	0.7143	NPC259800
Intermediate Similarity	0.7143	NPC318028
Intermediate Similarity	0.7143	NPC318984
Intermediate Similarity	0.7143	NPC282087
Intermediate Similarity	0.7143	NPC328137
Intermediate Similarity	0.7143	NPC241086
Intermediate Similarity	0.7143	NPC317741
Intermediate Similarity	0.7135	NPC221792
Intermediate Similarity	0.7134	NPC326966
Intermediate Similarity	0.7126	NPC469505
Intermediate Similarity	0.7115	NPC325651
Intermediate Similarity	0.7111	NPC86678
Intermediate Similarity	0.711	NPC254700
Intermediate Similarity	0.711	NPC71205
Intermediate Similarity	0.7105	NPC27581
Intermediate Similarity	0.7105	NPC160493
Intermediate Similarity	0.7102	NPC49315
Intermediate Similarity	0.7099	NPC476025
Intermediate Similarity	0.7099	NPC475028
Intermediate Similarity	0.7091	NPC17760
Intermediate Similarity	0.7091	NPC304956
Intermediate Similarity	0.7088	NPC276120
Intermediate Similarity	0.7086	NPC263835
Intermediate Similarity	0.7086	NPC476183
Intermediate Similarity	0.7086	NPC80150
Intermediate Similarity	0.7083	NPC39431
Intermediate Similarity	0.7081	NPC255428
Intermediate Similarity	0.7081	NPC71638
Intermediate Similarity	0.7081	NPC64230
Intermediate Similarity	0.7079	NPC117713
Intermediate Similarity	0.7079	NPC292213
Intermediate Similarity	0.7076	NPC160882
Intermediate Similarity	0.7073	NPC178466
Intermediate Similarity	0.7073	NPC63628
Intermediate Similarity	0.7066	NPC299090
Intermediate Similarity	0.7066	NPC143892
Intermediate Similarity	0.7066	NPC283081
Intermediate Similarity	0.7066	NPC221383
Intermediate Similarity	0.7065	NPC174122
Intermediate Similarity	0.7065	NPC64140
Intermediate Similarity	0.7062	NPC164608
Intermediate Similarity	0.7062	NPC227778
Intermediate Similarity	0.7059	NPC476278
Intermediate Similarity	0.7055	NPC66518
Intermediate Similarity	0.7055	NPC147379
Intermediate Similarity	0.7049	NPC34780
Intermediate Similarity	0.7048	NPC258671
Intermediate Similarity	0.7048	NPC53884
Intermediate Similarity	0.7037	NPC123859
Intermediate Similarity	0.7037	NPC313453
Intermediate Similarity	0.7037	NPC326860
Intermediate Similarity	0.7037	NPC197239
Intermediate Similarity	0.7032	NPC124776
Intermediate Similarity	0.703	NPC97004
Intermediate Similarity	0.703	NPC136951
Intermediate Similarity	0.703	NPC161155
Intermediate Similarity	0.7024	NPC114659
Intermediate Similarity	0.7024	NPC139699
Intermediate Similarity	0.7022	NPC211713
Intermediate Similarity	0.7022	NPC88378
Intermediate Similarity	0.7019	NPC476018
Intermediate Similarity	0.7019	NPC475029
Intermediate Similarity	0.7019	NPC470990
Intermediate Similarity	0.7012	NPC475044
Intermediate Similarity	0.7012	NPC475063
Intermediate Similarity	0.7011	NPC234069
Intermediate Similarity	0.7005	NPC326027
Intermediate Similarity	0.7	NPC32064
Intermediate Similarity	0.7	NPC169328
Remote Similarity	0.6994	NPC474943
Remote Similarity	0.6994	NPC475005
Remote Similarity	0.6994	NPC471070
Remote Similarity	0.6994	NPC471071
Remote Similarity	0.6994	NPC471072
Remote Similarity	0.699	NPC326333
Remote Similarity	0.6989	NPC319549
Remote Similarity	0.6988	NPC97282
Remote Similarity	0.6987	NPC475236
Remote Similarity	0.6981	NPC108553
Remote Similarity	0.698	NPC51345
Remote Similarity	0.6974	NPC190663
Remote Similarity	0.697	NPC253722
Remote Similarity	0.697	NPC81026
Remote Similarity	0.697	NPC253481
Remote Similarity	0.697	NPC31751
Remote Similarity	0.6968	NPC62101
Remote Similarity	0.6968	NPC149962
Remote Similarity	0.6968	NPC47667
Remote Similarity	0.6968	NPC95733
Remote Similarity	0.6964	NPC153644
Remote Similarity	0.6957	NPC34456
Remote Similarity	0.6957	NPC6913
Remote Similarity	0.6954	NPC310467
Remote Similarity	0.6954	NPC471394
Remote Similarity	0.6954	NPC293424
Remote Similarity	0.6954	NPC293164
Remote Similarity	0.6951	NPC475045
Remote Similarity	0.6951	NPC195814
Remote Similarity	0.6948	NPC469927
Remote Similarity	0.694	NPC138083
Remote Similarity	0.6936	NPC473241
Remote Similarity	0.6935	NPC470642
Remote Similarity	0.6935	NPC473378
Remote Similarity	0.6935	NPC473407
Remote Similarity	0.6933	NPC471069
Remote Similarity	0.6933	NPC471068
Remote Similarity	0.6931	NPC144314
Remote Similarity	0.6923	NPC29477
Remote Similarity	0.6918	NPC275538
Remote Similarity	0.6914	NPC469654
Remote Similarity	0.6914	NPC106606
Remote Similarity	0.6914	NPC475011
Remote Similarity	0.6914	NPC113295
Remote Similarity	0.6911	NPC477551
Remote Similarity	0.6911	NPC242728
Remote Similarity	0.691	NPC273755
Remote Similarity	0.691	NPC306804
Remote Similarity	0.6909	NPC266741
Remote Similarity	0.6909	NPC136649
Remote Similarity	0.6908	NPC43275
Remote Similarity	0.6903	NPC211218
Remote Similarity	0.6897	NPC163635
Remote Similarity	0.6895	NPC323662
Remote Similarity	0.6895	NPC477552
Remote Similarity	0.6895	NPC50548
Remote Similarity	0.6895	NPC477550
Remote Similarity	0.6894	NPC475468
Remote Similarity	0.6893	NPC326278
Remote Similarity	0.6893	NPC40234
Remote Similarity	0.689	NPC319870

Drug Structure

NPD7972 OpenBabel08211712032D 51 51 0 0 1 0 0 0 0 0999 V2000 -0.8494 -13.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 2.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -12.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 2.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -11.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 -11.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 -5.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 -4.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 -10.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 -5.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0962 -3.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 -9.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 -6.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0962 -2.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 -8.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -7.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9456 -2.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3046 -0.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 -0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -8.3365 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 -5.9456 -1.4712 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3975 -0.9808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2854 1.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0962 -0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6443 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7950 -0.9808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2469 -1.4712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 -8.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7950 2.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2661 1.5673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6443 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4937 -0.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2854 -1.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7565 2.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9456 0.4904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 1.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3431 -0.4904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2661 -1.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 3 0 0 0 0 5 7 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 27 1 0 0 0 0 17 27 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 26 2 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 28 2 0 0 0 0 22 28 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 25 31 1 0 0 0 0 27 37 2 0 0 0 0 28 46 1 0 0 0 0 29 32 1 0 0 0 0 29 35 1 0 0 0 0 30 24 1 6 0 0 0 30 33 1 0 0 0 0 30 36 1 0 0 0 0 31 38 2 0 0 0 0 31 39 1 0 0 0 0 32 36 2 3 0 0 0 32 40 1 0 0 0 0 33 41 2 0 0 0 0 33 42 1 0 0 0 0 34 35 1 0 0 0 0 34 43 2 0 0 0 0 34 44 1 0 0 0 0 35 25 1 1 0 0 0 35 45 1 0 0 0 0 39 47 1 0 0 0 0 40 48 1 0 0 0 0 42 49 1 0 0 0 0 44 50 1 0 0 0 0 45 51 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009941
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	643.34
ALogP	-2.6724
MLogP	4.1
XLogP	6.192
HDA	10
HBD	5
Rotatable Bonds	31
TPSA	191.02
RO5 Violation	2