NPASS drugs

Drug Information

Drug ID:	NPD2915
Drug Name:	vinconate
Molecular Formula:	C18H20N2O2
Canonical SMILES:	CCN1CCc2c3C1CC=C(n3c1c2cccc1)C(=O)OC
Standard InCHI:	InChI=1S/C18H20N2O2/c1-3-19-11-10-13-12-6-4-5-7-14(12)20-16(18(21)22-2)9-8-15(19)17(13)20/h4-7,9,15H,3,8,10-11H2,1-2H3
Standard InCHIKey:	JWOSSISWAJNJIA-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2915

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	267
0.1-0.2	2112
0.2-0.3	9404
0.3-0.4	13338
0.4-0.5	2609
0.5-0.6	1720
0.6-0.7	1163
0.7-0.8	264
0.8-0.85	13
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	0.8466	NPC470509
Intermediate Similarity	0.8443	NPC14325
Intermediate Similarity	0.8443	NPC28848
Intermediate Similarity	0.825	NPC281094
Intermediate Similarity	0.8246	NPC143533
Intermediate Similarity	0.8165	NPC478186
Intermediate Similarity	0.8121	NPC478182
Intermediate Similarity	0.8103	NPC311858
Intermediate Similarity	0.8089	NPC20144
Intermediate Similarity	0.8077	NPC238499
Intermediate Similarity	0.807	NPC12649
Intermediate Similarity	0.8036	NPC65080
Intermediate Similarity	0.8013	NPC104483
Intermediate Similarity	0.7989	NPC19692
Intermediate Similarity	0.7989	NPC220151
Intermediate Similarity	0.7944	NPC472116
Intermediate Similarity	0.7944	NPC245916
Intermediate Similarity	0.7939	NPC293487
Intermediate Similarity	0.7921	NPC129909
Intermediate Similarity	0.7919	NPC469896
Intermediate Similarity	0.7911	NPC277157
Intermediate Similarity	0.791	NPC63199
Intermediate Similarity	0.791	NPC196251
Intermediate Similarity	0.791	NPC111602
Intermediate Similarity	0.791	NPC102338
Intermediate Similarity	0.7886	NPC470003
Intermediate Similarity	0.7879	NPC299594
Intermediate Similarity	0.7833	NPC198673
Intermediate Similarity	0.7811	NPC478183
Intermediate Similarity	0.7803	NPC234987
Intermediate Similarity	0.779	NPC289299
Intermediate Similarity	0.779	NPC57994
Intermediate Similarity	0.7784	NPC255229
Intermediate Similarity	0.7784	NPC81229
Intermediate Similarity	0.7764	NPC470440
Intermediate Similarity	0.776	NPC168911
Intermediate Similarity	0.7738	NPC478185
Intermediate Similarity	0.7738	NPC194881
Intermediate Similarity	0.773	NPC37548
Intermediate Similarity	0.7727	NPC472104
Intermediate Similarity	0.7719	NPC32534
Intermediate Similarity	0.7714	NPC24864
Intermediate Similarity	0.7709	NPC61435
Intermediate Similarity	0.7692	NPC271734
Intermediate Similarity	0.7692	NPC478184
Intermediate Similarity	0.7684	NPC258480
Intermediate Similarity	0.7684	NPC472119
Intermediate Similarity	0.7673	NPC88097
Intermediate Similarity	0.7663	NPC239954
Intermediate Similarity	0.7651	NPC470507
Intermediate Similarity	0.7644	NPC134586
Intermediate Similarity	0.7643	NPC198988
Intermediate Similarity	0.763	NPC161861
Intermediate Similarity	0.7622	NPC187951
Intermediate Similarity	0.7622	NPC192674
Intermediate Similarity	0.7616	NPC91895
Intermediate Similarity	0.76	NPC326575
Intermediate Similarity	0.76	NPC211997
Intermediate Similarity	0.7598	NPC66210
Intermediate Similarity	0.7595	NPC325252
Intermediate Similarity	0.7593	NPC242556
Intermediate Similarity	0.7588	NPC271797
Intermediate Similarity	0.7588	NPC8104
Intermediate Similarity	0.7588	NPC21174
Intermediate Similarity	0.7586	NPC469938
Intermediate Similarity	0.7581	NPC254240
Intermediate Similarity	0.7581	NPC128265
Intermediate Similarity	0.7581	NPC312870
Intermediate Similarity	0.7581	NPC199851
Intermediate Similarity	0.7581	NPC294909
Intermediate Similarity	0.7576	NPC40070
Intermediate Similarity	0.7571	NPC113626
Intermediate Similarity	0.7557	NPC219336
Intermediate Similarity	0.7554	NPC79356
Intermediate Similarity	0.7554	NPC102592
Intermediate Similarity	0.7545	NPC38736
Intermediate Similarity	0.7542	NPC280290
Intermediate Similarity	0.75	NPC15573
Intermediate Similarity	0.75	NPC217372
Intermediate Similarity	0.75	NPC183662
Intermediate Similarity	0.7473	NPC212213
Intermediate Similarity	0.7469	NPC473868
Intermediate Similarity	0.7469	NPC63157
Intermediate Similarity	0.7459	NPC472323
Intermediate Similarity	0.7458	NPC133261
Intermediate Similarity	0.7444	NPC133003
Intermediate Similarity	0.7443	NPC472122
Intermediate Similarity	0.7443	NPC24594
Intermediate Similarity	0.744	NPC471458
Intermediate Similarity	0.7439	NPC469525
Intermediate Similarity	0.7432	NPC472097
Intermediate Similarity	0.7418	NPC175474
Intermediate Similarity	0.7416	NPC91179
Intermediate Similarity	0.7416	NPC73994
Intermediate Similarity	0.7416	NPC15840
Intermediate Similarity	0.7412	NPC475990
Intermediate Similarity	0.741	NPC124005
Intermediate Similarity	0.7407	NPC59084
Intermediate Similarity	0.7407	NPC2949
Intermediate Similarity	0.7396	NPC287208
Intermediate Similarity	0.7396	NPC51054
Intermediate Similarity	0.7391	NPC472292
Intermediate Similarity	0.7389	NPC22079
Intermediate Similarity	0.7384	NPC469541
Intermediate Similarity	0.7382	NPC238457
Intermediate Similarity	0.7377	NPC314333
Intermediate Similarity	0.7377	NPC472112
Intermediate Similarity	0.7371	NPC158129
Intermediate Similarity	0.7366	NPC472293
Intermediate Similarity	0.736	NPC276540
Intermediate Similarity	0.736	NPC11126
Intermediate Similarity	0.736	NPC233050
Intermediate Similarity	0.7351	NPC472295
Intermediate Similarity	0.7351	NPC269886
Intermediate Similarity	0.7351	NPC472210
Intermediate Similarity	0.7351	NPC247735
Intermediate Similarity	0.7351	NPC81802
Intermediate Similarity	0.7349	NPC21605
Intermediate Similarity	0.7348	NPC79062
Intermediate Similarity	0.7348	NPC472107
Intermediate Similarity	0.7347	NPC477979
Intermediate Similarity	0.7345	NPC84347
Intermediate Similarity	0.7337	NPC476219
Intermediate Similarity	0.7333	NPC81561
Intermediate Similarity	0.7333	NPC159125
Intermediate Similarity	0.7333	NPC470205
Intermediate Similarity	0.7329	NPC314102
Intermediate Similarity	0.7329	NPC251722
Intermediate Similarity	0.7329	NPC150259
Intermediate Similarity	0.7326	NPC469736
Intermediate Similarity	0.7318	NPC187827
Intermediate Similarity	0.7318	NPC472105
Intermediate Similarity	0.7316	NPC295898
Intermediate Similarity	0.7316	NPC57398
Intermediate Similarity	0.731	NPC6436
Intermediate Similarity	0.7308	NPC478077
Intermediate Similarity	0.7306	NPC266249
Intermediate Similarity	0.7303	NPC145885
Intermediate Similarity	0.7303	NPC84827
Intermediate Similarity	0.7303	NPC14113
Intermediate Similarity	0.7297	NPC472113
Intermediate Similarity	0.7297	NPC55493
Intermediate Similarity	0.7294	NPC285469
Intermediate Similarity	0.7293	NPC228835
Intermediate Similarity	0.7289	NPC129042
Intermediate Similarity	0.7278	NPC243381
Intermediate Similarity	0.7278	NPC275292
Intermediate Similarity	0.7273	NPC6982
Intermediate Similarity	0.7267	NPC148140
Intermediate Similarity	0.7267	NPC473320
Intermediate Similarity	0.7267	NPC218268
Intermediate Similarity	0.7262	NPC33421
Intermediate Similarity	0.7257	NPC317430
Intermediate Similarity	0.7249	NPC472297
Intermediate Similarity	0.7249	NPC81535
Intermediate Similarity	0.7249	NPC472296
Intermediate Similarity	0.7246	NPC477974
Intermediate Similarity	0.7246	NPC470111
Intermediate Similarity	0.7245	NPC118940
Intermediate Similarity	0.724	NPC132539
Intermediate Similarity	0.7238	NPC472110
Intermediate Similarity	0.7238	NPC472109
Intermediate Similarity	0.7235	NPC476297
Intermediate Similarity	0.7232	NPC472123
Intermediate Similarity	0.7231	NPC123839
Intermediate Similarity	0.7229	NPC204141
Intermediate Similarity	0.7209	NPC221786
Intermediate Similarity	0.7209	NPC474880
Intermediate Similarity	0.7207	NPC83774
Intermediate Similarity	0.72	NPC56233
Intermediate Similarity	0.7198	NPC21429
Intermediate Similarity	0.7198	NPC284678
Intermediate Similarity	0.7196	NPC474916
Intermediate Similarity	0.7195	NPC115611
Intermediate Similarity	0.7193	NPC184476
Intermediate Similarity	0.7189	NPC329858
Intermediate Similarity	0.7189	NPC324091
Intermediate Similarity	0.7184	NPC472587
Intermediate Similarity	0.7179	NPC477548
Intermediate Similarity	0.7175	NPC126492
Intermediate Similarity	0.7173	NPC471944
Intermediate Similarity	0.7171	NPC54102
Intermediate Similarity	0.7171	NPC162689
Intermediate Similarity	0.7168	NPC322644
Intermediate Similarity	0.7168	NPC229173
Intermediate Similarity	0.716	NPC105818
Intermediate Similarity	0.716	NPC24678
Intermediate Similarity	0.7158	NPC282103
Intermediate Similarity	0.7151	NPC121903
Intermediate Similarity	0.7151	NPC473763
Intermediate Similarity	0.7151	NPC129721
Intermediate Similarity	0.7151	NPC117244
Intermediate Similarity	0.7143	NPC2165
Intermediate Similarity	0.7143	NPC139291
Intermediate Similarity	0.7143	NPC195507
Intermediate Similarity	0.7143	NPC472108
Intermediate Similarity	0.7135	NPC34508
Intermediate Similarity	0.7135	NPC207726
Intermediate Similarity	0.7128	NPC82548
Intermediate Similarity	0.7127	NPC16659

Drug Structure

NPD2915 OpenBabel08211702562D 22 25 0 0 1 0 0 0 0 0999 V2000 -1.6896 -3.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 2.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -2.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 -0.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2650 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -1.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4491 0.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6327 -0.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6325 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 -2.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -2.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6323 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 -1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6325 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 -1.4139 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8164 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 -2.3563 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 -0.1160 2.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 1.7049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 12 2 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 17 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011336
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	296.15
ALogP	0.8837
MLogP	3
XLogP	3.97
HDA	4
HBD	0
Rotatable Bonds	5
TPSA	34.47
RO5 Violation	0