NPASS drugs

Drug Information

Drug ID:	NPD6975
Drug Name:	glucagon antagonists, Agouron/Novo Nordisk
Molecular Formula:	C28H26N4O2
Canonical SMILES:	N#Cc1cc(ccc1O)C(=N/N=C/c1cccc2c1ccn2Cc1c(C)c(C)cc(c1C)C)O
Standard InCHI:	InChI=1S/C28H26N4O2/c1-17-12-18(2)20(4)25(19(17)3)16-32-11-10-24-22(6-5-7-26(24)32)15-30-31-28(34)21-8-9-27(33)23(13-21)14-29/h5-13,15,33H,16H2,1-4H3,(H,31,34)/b30-15+
Standard InCHIKey:	HNTXQDRFWJBZGO-FJEPWZHXSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6975

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	409
0.1-0.2	2050
0.2-0.3	10159
0.3-0.4	5303
0.4-0.5	9450
0.5-0.6	2105
0.6-0.7	1197
0.7-0.8	217
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	0.7897	NPC324149
Intermediate Similarity	0.7897	NPC99666
Intermediate Similarity	0.7805	NPC11464
Intermediate Similarity	0.7793	NPC214980
Intermediate Similarity	0.7744	NPC128751
Intermediate Similarity	0.7734	NPC470500
Intermediate Similarity	0.7704	NPC469497
Intermediate Similarity	0.7704	NPC106833
Intermediate Similarity	0.7641	NPC171171
Intermediate Similarity	0.7619	NPC170114
Intermediate Similarity	0.7602	NPC46580
Intermediate Similarity	0.7594	NPC471178
Intermediate Similarity	0.759	NPC314002
Intermediate Similarity	0.7581	NPC471177
Intermediate Similarity	0.7581	NPC59779
Intermediate Similarity	0.7581	NPC124542
Intermediate Similarity	0.7571	NPC470549
Intermediate Similarity	0.757	NPC118121
Intermediate Similarity	0.7565	NPC271792
Intermediate Similarity	0.7563	NPC246700
Intermediate Similarity	0.7562	NPC153042
Intermediate Similarity	0.7561	NPC475070
Intermediate Similarity	0.7547	NPC204446
Intermediate Similarity	0.7547	NPC23614
Intermediate Similarity	0.7547	NPC100079
Intermediate Similarity	0.7538	NPC204717
Intermediate Similarity	0.7524	NPC271215
Intermediate Similarity	0.7524	NPC149471
Intermediate Similarity	0.7523	NPC11408
Intermediate Similarity	0.7512	NPC475774
Intermediate Similarity	0.7512	NPC200836
Intermediate Similarity	0.7512	NPC208284
Intermediate Similarity	0.7512	NPC53144
Intermediate Similarity	0.7512	NPC472193
Intermediate Similarity	0.75	NPC94943
Intermediate Similarity	0.75	NPC329541
Intermediate Similarity	0.7487	NPC220765
Intermediate Similarity	0.7475	NPC77555
Intermediate Similarity	0.7465	NPC477609
Intermediate Similarity	0.7455	NPC217554
Intermediate Similarity	0.7449	NPC190007
Intermediate Similarity	0.743	NPC46451
Intermediate Similarity	0.7426	NPC242209
Intermediate Similarity	0.7407	NPC122463
Intermediate Similarity	0.7406	NPC235076
Intermediate Similarity	0.7398	NPC212535
Intermediate Similarity	0.7396	NPC313791
Intermediate Similarity	0.7396	NPC471294
Intermediate Similarity	0.7395	NPC174049
Intermediate Similarity	0.7393	NPC202605
Intermediate Similarity	0.7393	NPC294620
Intermediate Similarity	0.7393	NPC112206
Intermediate Similarity	0.7381	NPC188420
Intermediate Similarity	0.7379	NPC470678
Intermediate Similarity	0.7379	NPC211813
Intermediate Similarity	0.7371	NPC96890
Intermediate Similarity	0.7368	NPC470931
Intermediate Similarity	0.7363	NPC471448
Intermediate Similarity	0.7357	NPC284141
Intermediate Similarity	0.7354	NPC473057
Intermediate Similarity	0.7327	NPC106937
Intermediate Similarity	0.7318	NPC477608
Intermediate Similarity	0.7318	NPC477607
Intermediate Similarity	0.7311	NPC251160
Intermediate Similarity	0.7304	NPC224928
Intermediate Similarity	0.7299	NPC85273
Intermediate Similarity	0.7299	NPC5145
Intermediate Similarity	0.7292	NPC314940
Intermediate Similarity	0.7292	NPC473764
Intermediate Similarity	0.7286	NPC477111
Intermediate Similarity	0.7285	NPC326363
Intermediate Similarity	0.7282	NPC184964
Intermediate Similarity	0.7277	NPC280964
Intermediate Similarity	0.7277	NPC114335
Intermediate Similarity	0.7277	NPC141915
Intermediate Similarity	0.7277	NPC266931
Intermediate Similarity	0.7264	NPC95783
Intermediate Similarity	0.7257	NPC477861
Intermediate Similarity	0.7256	NPC304926
Intermediate Similarity	0.7256	NPC476041
Intermediate Similarity	0.7255	NPC13880
Intermediate Similarity	0.7254	NPC252590
Intermediate Similarity	0.7249	NPC131718
Intermediate Similarity	0.7245	NPC215795
Intermediate Similarity	0.7245	NPC72980
Intermediate Similarity	0.7245	NPC176199
Intermediate Similarity	0.7238	NPC193777
Intermediate Similarity	0.7236	NPC476319
Intermediate Similarity	0.7233	NPC476167
Intermediate Similarity	0.7227	NPC132631
Intermediate Similarity	0.7227	NPC103687
Intermediate Similarity	0.7225	NPC476581
Intermediate Similarity	0.7225	NPC165349
Intermediate Similarity	0.7225	NPC36229
Intermediate Similarity	0.7225	NPC264166
Intermediate Similarity	0.7225	NPC274291
Intermediate Similarity	0.7225	NPC47059
Intermediate Similarity	0.7225	NPC329708
Intermediate Similarity	0.7225	NPC285558
Intermediate Similarity	0.7225	NPC118832
Intermediate Similarity	0.7225	NPC16452
Intermediate Similarity	0.722	NPC156704
Intermediate Similarity	0.722	NPC70956
Intermediate Similarity	0.722	NPC243834
Intermediate Similarity	0.7216	NPC474409
Intermediate Similarity	0.7208	NPC300688
Intermediate Similarity	0.7207	NPC150259
Intermediate Similarity	0.7202	NPC194411
Intermediate Similarity	0.7194	NPC151939
Intermediate Similarity	0.7189	NPC193267
Intermediate Similarity	0.7189	NPC213530
Intermediate Similarity	0.7184	NPC192315
Intermediate Similarity	0.7181	NPC51054
Intermediate Similarity	0.7178	NPC3715
Intermediate Similarity	0.7177	NPC477135
Intermediate Similarity	0.7176	NPC27041
Intermediate Similarity	0.7171	NPC205403
Intermediate Similarity	0.7169	NPC470501
Intermediate Similarity	0.7169	NPC162748
Intermediate Similarity	0.7157	NPC307963
Intermediate Similarity	0.7157	NPC88363
Intermediate Similarity	0.7156	NPC325976
Intermediate Similarity	0.715	NPC476582
Intermediate Similarity	0.715	NPC4071
Intermediate Similarity	0.715	NPC296482
Intermediate Similarity	0.715	NPC476578
Intermediate Similarity	0.715	NPC53069
Intermediate Similarity	0.715	NPC202768
Intermediate Similarity	0.715	NPC48353
Intermediate Similarity	0.7149	NPC227908
Intermediate Similarity	0.7143	NPC129721
Intermediate Similarity	0.7143	NPC203754
Intermediate Similarity	0.7143	NPC150048
Intermediate Similarity	0.7136	NPC470020
Intermediate Similarity	0.7136	NPC78767
Intermediate Similarity	0.7136	NPC473814
Intermediate Similarity	0.713	NPC183407
Intermediate Similarity	0.7129	NPC32771
Intermediate Similarity	0.7129	NPC291535
Intermediate Similarity	0.7129	NPC475112
Intermediate Similarity	0.7129	NPC475085
Intermediate Similarity	0.7123	NPC473317
Intermediate Similarity	0.7123	NPC470502
Intermediate Similarity	0.7122	NPC93390
Intermediate Similarity	0.7117	NPC473185
Intermediate Similarity	0.7116	NPC477610
Intermediate Similarity	0.7115	NPC234197
Intermediate Similarity	0.7115	NPC477019
Intermediate Similarity	0.7111	NPC255800
Intermediate Similarity	0.7111	NPC96584
Intermediate Similarity	0.7109	NPC476124
Intermediate Similarity	0.7109	NPC476121
Intermediate Similarity	0.7109	NPC477113
Intermediate Similarity	0.7108	NPC133140
Intermediate Similarity	0.7108	NPC195268
Intermediate Similarity	0.7107	NPC68354
Intermediate Similarity	0.7093	NPC285343
Intermediate Similarity	0.7093	NPC28945
Intermediate Similarity	0.7092	NPC37423
Intermediate Similarity	0.7092	NPC275305
Intermediate Similarity	0.7089	NPC61038
Intermediate Similarity	0.7085	NPC253580
Intermediate Similarity	0.7083	NPC102423
Intermediate Similarity	0.7083	NPC311276
Intermediate Similarity	0.7081	NPC31930
Intermediate Similarity	0.7079	NPC254762
Intermediate Similarity	0.7075	NPC313189
Intermediate Similarity	0.7074	NPC469786
Intermediate Similarity	0.7074	NPC25008
Intermediate Similarity	0.7074	NPC73952
Intermediate Similarity	0.7074	NPC469760
Intermediate Similarity	0.7074	NPC469765
Intermediate Similarity	0.7074	NPC259644
Intermediate Similarity	0.7074	NPC469763
Intermediate Similarity	0.7072	NPC24370
Intermediate Similarity	0.7072	NPC2497
Intermediate Similarity	0.7072	NPC319232
Intermediate Similarity	0.7068	NPC44773
Intermediate Similarity	0.7068	NPC215584
Intermediate Similarity	0.7065	NPC295158
Intermediate Similarity	0.7064	NPC264285
Intermediate Similarity	0.7062	NPC164374
Intermediate Similarity	0.7062	NPC137929
Intermediate Similarity	0.7062	NPC63751
Intermediate Similarity	0.7059	NPC167908
Intermediate Similarity	0.7059	NPC92111
Intermediate Similarity	0.7059	NPC470503
Intermediate Similarity	0.7048	NPC295228
Intermediate Similarity	0.7042	NPC18348
Intermediate Similarity	0.704	NPC470126
Intermediate Similarity	0.7039	NPC326634
Intermediate Similarity	0.7037	NPC212376
Intermediate Similarity	0.7037	NPC75540
Intermediate Similarity	0.7037	NPC70922
Intermediate Similarity	0.7037	NPC211572
Intermediate Similarity	0.7037	NPC80597
Intermediate Similarity	0.7033	NPC11017
Intermediate Similarity	0.7033	NPC315491
Intermediate Similarity	0.7033	NPC45459
Intermediate Similarity	0.7028	NPC475841

Drug Structure

NPD6975 OpenBabel08211711352D 36 39 0 0 0 0 0 0 0 0999 V2000 -1.6984 -3.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 -0.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9855 -2.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 -2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 -1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 -0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 4.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 0.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 0.1691 0.0000 N 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 5.9393 4.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 5.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 22 1 0 0 0 0 7 26 2 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 32 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 21 2 0 0 0 0 13 23 1 0 0 0 0 14 23 1 0 0 0 0 14 29 3 0 0 0 0 15 22 1 0 0 0 0 15 30 2 0 0 0 0 16 25 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 25 2 0 0 0 0 20 25 1 0 0 0 0 21 28 1 0 0 0 0 22 24 2 0 0 0 0 23 27 2 0 0 0 0 24 26 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 31 2 3 0 0 0 28 34 1 0 0 0 0 30 31 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005310
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	450.21
ALogP	2.0514
MLogP	3.88
XLogP	8.047
HDA	5
HBD	2
Rotatable Bonds	11
TPSA	93.9
RO5 Violation	1