NPASS drugs

Drug Information

Drug ID:	NPD7308
Drug Name:	LY-353433
Molecular Formula:	C29H41N5O2
Canonical SMILES:	OC(=NC1CCN(CC1)CCNC(=O)c1nn(c2c1cccc2)C(C)C)C12CC3CC(C2)CC(C1)C3
Standard InCHI:	InChI=1S/C29H41N5O2/c1-19(2)34-25-6-4-3-5-24(25)26(32-34)27(35)30-9-12-33-10-7-23(8-11-33)31-28(36)29-16-20-13-21(17-29)15-22(14-20)18-29/h3-6,19-23H,7-18H2,1-2H3,(H,30,35)(H,31,36)
Standard InCHIKey:	QEZYDSSGVBTNBH-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7308

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	299
0.1-0.2	1501
0.2-0.3	8900
0.3-0.4	14571
0.4-0.5	2629
0.5-0.6	2015
0.6-0.7	931
0.7-0.8	44
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	0.7526	NPC133003
Intermediate Similarity	0.7487	NPC94752
Intermediate Similarity	0.7423	NPC470205
Intermediate Similarity	0.7324	NPC477714
Intermediate Similarity	0.7296	NPC228835
Intermediate Similarity	0.7277	NPC477715
Intermediate Similarity	0.7251	NPC6865
Intermediate Similarity	0.7251	NPC153980
Intermediate Similarity	0.7222	NPC17273
Intermediate Similarity	0.7222	NPC141612
Intermediate Similarity	0.7222	NPC135601
Intermediate Similarity	0.7204	NPC72956
Intermediate Similarity	0.72	NPC324091
Intermediate Similarity	0.7184	NPC300183
Intermediate Similarity	0.717	NPC471194
Intermediate Similarity	0.717	NPC471193
Intermediate Similarity	0.7166	NPC477887
Intermediate Similarity	0.7164	NPC473763
Intermediate Similarity	0.7164	NPC117244
Intermediate Similarity	0.7157	NPC159125
Intermediate Similarity	0.715	NPC161861
Intermediate Similarity	0.715	NPC213629
Intermediate Similarity	0.7143	NPC194881
Intermediate Similarity	0.7143	NPC91179
Intermediate Similarity	0.7136	NPC478077
Intermediate Similarity	0.7129	NPC471191
Intermediate Similarity	0.7122	NPC34837
Intermediate Similarity	0.7121	NPC21429
Intermediate Similarity	0.7101	NPC471944
Intermediate Similarity	0.7092	NPC11126
Intermediate Similarity	0.7092	NPC213468
Intermediate Similarity	0.707	NPC471192
Intermediate Similarity	0.7059	NPC157828
Intermediate Similarity	0.7059	NPC195239
Intermediate Similarity	0.7035	NPC472294
Intermediate Similarity	0.703	NPC329858
Intermediate Similarity	0.7024	NPC11445
Intermediate Similarity	0.702	NPC113626
Intermediate Similarity	0.7016	NPC21174
Intermediate Similarity	0.7016	NPC271797
Intermediate Similarity	0.7015	NPC17059
Intermediate Similarity	0.7014	NPC54420
Intermediate Similarity	0.7005	NPC248462
Intermediate Similarity	0.7005	NPC219336
Remote Similarity	0.6984	NPC104345
Remote Similarity	0.6982	NPC476491
Remote Similarity	0.698	NPC175474
Remote Similarity	0.697	NPC15840
Remote Similarity	0.6961	NPC47190
Remote Similarity	0.6957	NPC171317
Remote Similarity	0.6957	NPC52557
Remote Similarity	0.6954	NPC15573
Remote Similarity	0.6954	NPC217372
Remote Similarity	0.6954	NPC157583
Remote Similarity	0.6954	NPC183662
Remote Similarity	0.6952	NPC317701
Remote Similarity	0.695	NPC477003
Remote Similarity	0.6948	NPC162860
Remote Similarity	0.6946	NPC314333
Remote Similarity	0.6942	NPC472116
Remote Similarity	0.6942	NPC245916
Remote Similarity	0.6941	NPC272174
Remote Similarity	0.6939	NPC469938
Remote Similarity	0.693	NPC75634
Remote Similarity	0.6927	NPC281049
Remote Similarity	0.6927	NPC269886
Remote Similarity	0.6927	NPC472295
Remote Similarity	0.6927	NPC81802
Remote Similarity	0.6927	NPC472210
Remote Similarity	0.6927	NPC247735
Remote Similarity	0.6923	NPC293917
Remote Similarity	0.6919	NPC473376
Remote Similarity	0.6915	NPC99939
Remote Similarity	0.6915	NPC308931
Remote Similarity	0.6912	NPC322064
Remote Similarity	0.6909	NPC474896
Remote Similarity	0.6908	NPC167710
Remote Similarity	0.689	NPC79129
Remote Similarity	0.689	NPC249150
Remote Similarity	0.689	NPC81654
Remote Similarity	0.689	NPC195461
Remote Similarity	0.689	NPC313985
Remote Similarity	0.689	NPC49196
Remote Similarity	0.6888	NPC252572
Remote Similarity	0.6878	NPC471386
Remote Similarity	0.6878	NPC31097
Remote Similarity	0.6878	NPC472113
Remote Similarity	0.6875	NPC50503
Remote Similarity	0.6869	NPC234987
Remote Similarity	0.6869	NPC64436
Remote Similarity	0.6869	NPC478158
Remote Similarity	0.6866	NPC478157
Remote Similarity	0.6865	NPC470440
Remote Similarity	0.6863	NPC472112
Remote Similarity	0.6854	NPC270918
Remote Similarity	0.6842	NPC106118
Remote Similarity	0.6837	NPC6982
Remote Similarity	0.6829	NPC276430
Remote Similarity	0.6829	NPC243716
Remote Similarity	0.6816	NPC472109
Remote Similarity	0.6816	NPC472110
Remote Similarity	0.6816	NPC143533
Remote Similarity	0.6814	NPC111602
Remote Similarity	0.6814	NPC63199
Remote Similarity	0.6814	NPC473666
Remote Similarity	0.6814	NPC196251
Remote Similarity	0.6814	NPC102338
Remote Similarity	0.681	NPC252338
Remote Similarity	0.6802	NPC472123
Remote Similarity	0.68	NPC191382
Remote Similarity	0.68	NPC56109
Remote Similarity	0.68	NPC469896
Remote Similarity	0.6798	NPC66210
Remote Similarity	0.6796	NPC272458
Remote Similarity	0.6796	NPC216550
Remote Similarity	0.6796	NPC472292
Remote Similarity	0.6794	NPC473640
Remote Similarity	0.6792	NPC98715
Remote Similarity	0.6784	NPC14325
Remote Similarity	0.6784	NPC28848
Remote Similarity	0.6782	NPC258480
Remote Similarity	0.6782	NPC165495
Remote Similarity	0.6777	NPC475506
Remote Similarity	0.6774	NPC75726
Remote Similarity	0.6774	NPC110602
Remote Similarity	0.6774	NPC31385
Remote Similarity	0.6773	NPC473310
Remote Similarity	0.6768	NPC189812
Remote Similarity	0.6768	NPC329688
Remote Similarity	0.6765	NPC472323
Remote Similarity	0.6762	NPC100321
Remote Similarity	0.6762	NPC192674
Remote Similarity	0.6753	NPC189116
Remote Similarity	0.6749	NPC307396
Remote Similarity	0.6748	NPC476460
Remote Similarity	0.6746	NPC227582
Remote Similarity	0.6745	NPC328596
Remote Similarity	0.6745	NPC155143
Remote Similarity	0.6745	NPC328318
Remote Similarity	0.6736	NPC472102
Remote Similarity	0.6736	NPC309531
Remote Similarity	0.6736	NPC68650
Remote Similarity	0.6735	NPC317430
Remote Similarity	0.6735	NPC201700
Remote Similarity	0.6734	NPC151635
Remote Similarity	0.6734	NPC267885
Remote Similarity	0.6732	NPC255909
Remote Similarity	0.6732	NPC103119
Remote Similarity	0.6732	NPC321708
Remote Similarity	0.6731	NPC19692
Remote Similarity	0.6731	NPC57994
Remote Similarity	0.6731	NPC220151
Remote Similarity	0.6731	NPC289299
Remote Similarity	0.6719	NPC222029
Remote Similarity	0.6714	NPC265576
Remote Similarity	0.6701	NPC471943
Remote Similarity	0.67	NPC472119
Remote Similarity	0.67	NPC467063
Remote Similarity	0.67	NPC470003
Remote Similarity	0.6699	NPC472293
Remote Similarity	0.6699	NPC102592
Remote Similarity	0.6699	NPC79356
Remote Similarity	0.6698	NPC477065
Remote Similarity	0.6698	NPC46225
Remote Similarity	0.6698	NPC225821
Remote Similarity	0.6696	NPC326363
Remote Similarity	0.6684	NPC117032
Remote Similarity	0.6684	NPC475990
Remote Similarity	0.6684	NPC474880
Remote Similarity	0.6684	NPC160105
Remote Similarity	0.6684	NPC221786
Remote Similarity	0.6683	NPC191415
Remote Similarity	0.6683	NPC203468
Remote Similarity	0.6683	NPC110500
Remote Similarity	0.6683	NPC149155
Remote Similarity	0.6683	NPC326422
Remote Similarity	0.6682	NPC88115
Remote Similarity	0.6682	NPC470731
Remote Similarity	0.6667	NPC162730
Remote Similarity	0.6667	NPC474116
Remote Similarity	0.6667	NPC472107
Remote Similarity	0.6667	NPC355
Remote Similarity	0.6667	NPC248041
Remote Similarity	0.6667	NPC285469
Remote Similarity	0.6667	NPC126709
Remote Similarity	0.6667	NPC258062
Remote Similarity	0.6667	NPC54744
Remote Similarity	0.6667	NPC79062
Remote Similarity	0.6667	NPC127677
Remote Similarity	0.6652	NPC155444
Remote Similarity	0.6651	NPC317373
Remote Similarity	0.6651	NPC294693
Remote Similarity	0.665	NPC139291
Remote Similarity	0.665	NPC472108
Remote Similarity	0.665	NPC19679
Remote Similarity	0.6649	NPC25008
Remote Similarity	0.6649	NPC73952
Remote Similarity	0.6649	NPC255229
Remote Similarity	0.6649	NPC469765
Remote Similarity	0.6649	NPC469760

Drug Structure

NPD7308 OpenBabel08211711362D 38 43 0 0 1 0 0 0 0 0999 V2000 -1.5580 0.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 -1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 -1.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5219 -2.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 -0.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -1.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0523 -1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 -1.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 -0.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5169 -0.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 -0.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2276 -0.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 -2.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -1.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 -0.0804 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6733 -1.6974 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9951 -1.4368 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9774 -2.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5219 -0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -0.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9581 1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 -3.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 -1.4265 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8833 1.6647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2697 -3.0295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3929 -0.3310 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 1.3253 2.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7117 -3.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 2.5642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4195 -2.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 24 2 0 0 0 0 6 25 2 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 10 33 1 0 0 0 0 11 33 1 0 0 0 0 12 33 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 18 22 1 0 0 0 0 18 29 1 0 0 0 0 19 34 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 26 32 2 0 0 0 0 27 30 1 0 0 0 0 27 35 2 0 0 0 0 28 29 1 0 0 0 0 28 31 2 3 0 0 0 28 36 1 0 0 0 0 30 37 1 0 0 0 0 32 34 1 0 0 0 0 36 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009485
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	491.33
ALogP	-1.4672
MLogP	3.88
XLogP	5.461
HDA	7
HBD	2
Rotatable Bonds	11
TPSA	82.75
RO5 Violation	1