NPASS drugs

Drug Information

Drug ID:	NPD7861
Drug Name:	TR-14531
Molecular Formula:	C34H34N2O7S
Canonical SMILES:	COc1cccc(c1c1ccc(cc1)C[C@@H](C(=O)O)N=C([C@H]1C[C@@H](CN1S(=O)(=O)c1ccccc1)c1ccccc1)O)OC
Standard InCHI:	InChI=1S/C34H34N2O7S/c1-42-30-14-9-15-31(43-2)32(30)25-18-16-23(17-19-25)20-28(34(38)39)35-33(37)29-21-26(24-10-5-3-6-11-24)22-36(29)44(40,41)27-12-7-4-8-13-27/h3-19,26,28-29H,20-22H2,1-2H3,(H,35,37)(H,38,39)/t26-,28-,29+/m0/s1
Standard InCHIKey:	YQQUBIXUFFJEJC-PIZZNKLWSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7861

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	177
0.1-0.2	978
0.2-0.3	2875
0.3-0.4	9177
0.4-0.5	4239
0.5-0.6	11594
0.6-0.7	1844
0.7-0.8	6
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	0.712	NPC206736
Intermediate Similarity	0.712	NPC195766
Intermediate Similarity	0.7085	NPC471563
Intermediate Similarity	0.7072	NPC265473
Intermediate Similarity	0.7072	NPC276665
Intermediate Similarity	0.7056	NPC29531
Remote Similarity	0.6995	NPC469689
Remote Similarity	0.6995	NPC471031
Remote Similarity	0.698	NPC477527
Remote Similarity	0.6977	NPC244866
Remote Similarity	0.6971	NPC293347
Remote Similarity	0.6957	NPC56635
Remote Similarity	0.695	NPC476565
Remote Similarity	0.6935	NPC470642
Remote Similarity	0.6931	NPC281629
Remote Similarity	0.6919	NPC319320
Remote Similarity	0.6919	NPC287757
Remote Similarity	0.69	NPC223236
Remote Similarity	0.69	NPC259350
Remote Similarity	0.6862	NPC472923
Remote Similarity	0.6862	NPC271388
Remote Similarity	0.6862	NPC205255
Remote Similarity	0.6862	NPC119649
Remote Similarity	0.6862	NPC230956
Remote Similarity	0.6862	NPC235143
Remote Similarity	0.685	NPC473378
Remote Similarity	0.685	NPC473407
Remote Similarity	0.6832	NPC59827
Remote Similarity	0.6832	NPC184933
Remote Similarity	0.6828	NPC123323
Remote Similarity	0.6828	NPC107602
Remote Similarity	0.6825	NPC254700
Remote Similarity	0.6825	NPC80759
Remote Similarity	0.6825	NPC79402
Remote Similarity	0.6809	NPC221864
Remote Similarity	0.6806	NPC474858
Remote Similarity	0.6789	NPC328649
Remote Similarity	0.6788	NPC164608
Remote Similarity	0.6786	NPC329816
Remote Similarity	0.6784	NPC4910
Remote Similarity	0.6782	NPC471517
Remote Similarity	0.6782	NPC470392
Remote Similarity	0.6777	NPC14390
Remote Similarity	0.6776	NPC233702
Remote Similarity	0.6774	NPC207675
Remote Similarity	0.6774	NPC212699
Remote Similarity	0.6769	NPC475421
Remote Similarity	0.6766	NPC477526
Remote Similarity	0.6765	NPC234318
Remote Similarity	0.6758	NPC132771
Remote Similarity	0.674	NPC247298
Remote Similarity	0.674	NPC16188
Remote Similarity	0.6737	NPC313375
Remote Similarity	0.6737	NPC314725
Remote Similarity	0.6736	NPC474881
Remote Similarity	0.6733	NPC41122
Remote Similarity	0.6733	NPC318805
Remote Similarity	0.6721	NPC471473
Remote Similarity	0.6721	NPC471523
Remote Similarity	0.6721	NPC324081
Remote Similarity	0.6721	NPC471524
Remote Similarity	0.6719	NPC56887
Remote Similarity	0.6719	NPC90984
Remote Similarity	0.6719	NPC223077
Remote Similarity	0.6719	NPC193853
Remote Similarity	0.6717	NPC195538
Remote Similarity	0.6717	NPC257269
Remote Similarity	0.6716	NPC149962
Remote Similarity	0.6714	NPC79130
Remote Similarity	0.6702	NPC473502
Remote Similarity	0.6701	NPC159767
Remote Similarity	0.6701	NPC155506
Remote Similarity	0.67	NPC329731
Remote Similarity	0.6683	NPC144314
Remote Similarity	0.6683	NPC476202
Remote Similarity	0.6667	NPC40496
Remote Similarity	0.6667	NPC470112
Remote Similarity	0.6667	NPC470903
Remote Similarity	0.6667	NPC208280
Remote Similarity	0.6667	NPC167763
Remote Similarity	0.6667	NPC127402
Remote Similarity	0.6667	NPC245974
Remote Similarity	0.6667	NPC119068
Remote Similarity	0.6667	NPC99723
Remote Similarity	0.6667	NPC470936
Remote Similarity	0.6667	NPC209377
Remote Similarity	0.665	NPC50548
Remote Similarity	0.665	NPC32064
Remote Similarity	0.6649	NPC475348
Remote Similarity	0.6649	NPC137627
Remote Similarity	0.6649	NPC261271
Remote Similarity	0.6634	NPC308709
Remote Similarity	0.6634	NPC469437
Remote Similarity	0.6634	NPC64140
Remote Similarity	0.6634	NPC174122
Remote Similarity	0.6633	NPC473562
Remote Similarity	0.6633	NPC474051
Remote Similarity	0.6633	NPC230276
Remote Similarity	0.6632	NPC476200
Remote Similarity	0.6632	NPC68328
Remote Similarity	0.6632	NPC196091
Remote Similarity	0.6632	NPC192258
Remote Similarity	0.6632	NPC7393
Remote Similarity	0.6632	NPC329717
Remote Similarity	0.6618	NPC123859
Remote Similarity	0.6617	NPC249996
Remote Similarity	0.6615	NPC473402
Remote Similarity	0.6615	NPC26108
Remote Similarity	0.6613	NPC152233
Remote Similarity	0.6612	NPC313414
Remote Similarity	0.66	NPC299806
Remote Similarity	0.66	NPC315542
Remote Similarity	0.6598	NPC89831
Remote Similarity	0.6598	NPC230611
Remote Similarity	0.6591	NPC470846
Remote Similarity	0.6591	NPC473309
Remote Similarity	0.6588	NPC475768
Remote Similarity	0.6587	NPC242728
Remote Similarity	0.6585	NPC85381
Remote Similarity	0.6584	NPC474009
Remote Similarity	0.6584	NPC234069
Remote Similarity	0.6579	NPC125709
Remote Similarity	0.6579	NPC292385
Remote Similarity	0.6562	NPC179250
Remote Similarity	0.6562	NPC50380
Remote Similarity	0.6561	NPC252156
Remote Similarity	0.6559	NPC202198
Remote Similarity	0.6552	NPC283207
Remote Similarity	0.6552	NPC296712
Remote Similarity	0.655	NPC286119
Remote Similarity	0.6548	NPC329992
Remote Similarity	0.6546	NPC174311
Remote Similarity	0.6545	NPC329640
Remote Similarity	0.6537	NPC24260
Remote Similarity	0.6535	NPC16357
Remote Similarity	0.6535	NPC302245
Remote Similarity	0.6535	NPC95426
Remote Similarity	0.6533	NPC309692
Remote Similarity	0.6532	NPC475624
Remote Similarity	0.6531	NPC476227
Remote Similarity	0.6531	NPC471165
Remote Similarity	0.6522	NPC9373
Remote Similarity	0.652	NPC28510
Remote Similarity	0.6519	NPC83289
Remote Similarity	0.6519	NPC212850
Remote Similarity	0.6519	NPC189724
Remote Similarity	0.6517	NPC54654
Remote Similarity	0.6517	NPC217748
Remote Similarity	0.6517	NPC311973
Remote Similarity	0.6517	NPC290005
Remote Similarity	0.6517	NPC239824
Remote Similarity	0.6517	NPC49075
Remote Similarity	0.6517	NPC285931
Remote Similarity	0.6517	NPC258657
Remote Similarity	0.6517	NPC90998
Remote Similarity	0.6517	NPC15414
Remote Similarity	0.6517	NPC42663
Remote Similarity	0.6517	NPC229373
Remote Similarity	0.6517	NPC181796
Remote Similarity	0.6517	NPC30779
Remote Similarity	0.6517	NPC271013
Remote Similarity	0.6517	NPC182052
Remote Similarity	0.6517	NPC73492
Remote Similarity	0.6517	NPC185639
Remote Similarity	0.6517	NPC223690
Remote Similarity	0.6517	NPC299990
Remote Similarity	0.6517	NPC279228
Remote Similarity	0.6517	NPC251735
Remote Similarity	0.6517	NPC328155
Remote Similarity	0.6517	NPC104196
Remote Similarity	0.6517	NPC8836
Remote Similarity	0.6517	NPC222661
Remote Similarity	0.6517	NPC290582
Remote Similarity	0.6517	NPC138083
Remote Similarity	0.6517	NPC7715
Remote Similarity	0.6513	NPC150879
Remote Similarity	0.651	NPC36077
Remote Similarity	0.6508	NPC476553
Remote Similarity	0.6508	NPC476552
Remote Similarity	0.6508	NPC476551
Remote Similarity	0.6507	NPC475654
Remote Similarity	0.6505	NPC25844
Remote Similarity	0.6502	NPC124626
Remote Similarity	0.6502	NPC65312
Remote Similarity	0.6502	NPC139783
Remote Similarity	0.65	NPC471526
Remote Similarity	0.65	NPC141717
Remote Similarity	0.6497	NPC10908
Remote Similarity	0.6497	NPC317439
Remote Similarity	0.6497	NPC198075
Remote Similarity	0.6497	NPC115284
Remote Similarity	0.6497	NPC231371
Remote Similarity	0.6497	NPC63646
Remote Similarity	0.6497	NPC198498
Remote Similarity	0.6497	NPC276890
Remote Similarity	0.6497	NPC76682
Remote Similarity	0.6497	NPC317145
Remote Similarity	0.6497	NPC227060
Remote Similarity	0.6497	NPC477115
Remote Similarity	0.6495	NPC46990

Drug Structure

NPD7861 OpenBabel08211712032D 46 50 0 0 1 0 0 0 0 0999 V2000 -7.0966 2.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1769 -2.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9659 2.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0523 2.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0704 1.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1039 -0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2433 2.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2614 0.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4348 0.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7949 -1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8823 -1.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5222 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8605 -1.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5004 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2351 -1.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2132 -1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1695 -0.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9260 -2.2953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4567 0.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8168 -1.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1477 -0.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5952 -3.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 -2.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3006 -1.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5733 -2.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2862 -3.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7875 1.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5078 -2.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 -2.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9553 -4.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 43 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 24 2 0 0 0 0 11 24 1 0 0 0 0 12 27 2 0 0 0 0 13 27 1 0 0 0 0 14 30 1 0 0 0 0 15 31 2 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 25 2 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 21 29 1 0 0 0 0 22 26 1 0 0 0 0 22 36 1 0 0 0 0 25 32 1 0 0 0 0 26 24 1 6 0 0 0 27 44 1 0 0 0 0 28 20 1 6 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 29 33 1 1 0 0 0 29 36 1 0 0 0 0 30 32 2 0 0 0 0 30 42 1 0 0 0 0 31 32 1 0 0 0 0 31 43 1 0 0 0 0 33 35 2 3 0 0 0 33 37 1 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 36 44 1 0 0 0 0 37 45 1 0 0 0 0 39 46 1 0 0 0 0 40 44 2 0 0 0 0 41 44 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011560
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	614.21
ALogP	-1.6522
MLogP	4.1
XLogP	8.923
HDA	7
HBD	2
Rotatable Bonds	15
TPSA	134.11
RO5 Violation	2