NPASS drugs

Drug Information

Drug ID:	NPD6457
Drug Name:	Triacetyldiphenolisatin
Molecular Formula:	C26H21NO6
Canonical SMILES:	CC(=O)Oc1ccc(cc1)C1(c2ccc(cc2)OC(=O)C)C(=O)N(c2c1cccc2)C(=O)C
Standard InCHI:	InChI=1S/C26H21NO6/c1-16(28)27-24-7-5-4-6-23(24)26(25(27)31,19-8-12-21(13-9-19)32-17(2)29)20-10-14-22(15-11-20)33-18(3)30/h4-15H,1-3H3
Standard InCHIKey:	JPGUEMQIAGJQSJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6457

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	256
0.1-0.2	1178
0.2-0.3	3384
0.3-0.4	8787
0.4-0.5	3316
0.5-0.6	12589
0.6-0.7	1325
0.7-0.8	55
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	0.779	NPC473004
Intermediate Similarity	0.7609	NPC230313
Intermediate Similarity	0.7582	NPC473569
Intermediate Similarity	0.7569	NPC21425
Intermediate Similarity	0.7566	NPC207971
Intermediate Similarity	0.7556	NPC473007
Intermediate Similarity	0.7528	NPC85613
Intermediate Similarity	0.7514	NPC243626
Intermediate Similarity	0.75	NPC106606
Intermediate Similarity	0.7487	NPC100863
Intermediate Similarity	0.7486	NPC473008
Intermediate Similarity	0.7459	NPC471825
Intermediate Similarity	0.7446	NPC22476
Intermediate Similarity	0.7435	NPC268077
Intermediate Similarity	0.7384	NPC93653
Intermediate Similarity	0.7354	NPC5374
Intermediate Similarity	0.7333	NPC283810
Intermediate Similarity	0.7316	NPC67904
Intermediate Similarity	0.7302	NPC71124
Intermediate Similarity	0.7297	NPC474059
Intermediate Similarity	0.7282	NPC475133
Intermediate Similarity	0.7273	NPC254957
Intermediate Similarity	0.7257	NPC299582
Intermediate Similarity	0.724	NPC473005
Intermediate Similarity	0.7238	NPC5167
Intermediate Similarity	0.7225	NPC301163
Intermediate Similarity	0.7222	NPC473006
Intermediate Similarity	0.7222	NPC196708
Intermediate Similarity	0.7216	NPC477161
Intermediate Similarity	0.7169	NPC308197
Intermediate Similarity	0.7165	NPC14339
Intermediate Similarity	0.716	NPC242000
Intermediate Similarity	0.7143	NPC207873
Intermediate Similarity	0.7143	NPC90185
Intermediate Similarity	0.7143	NPC100573
Intermediate Similarity	0.7143	NPC257763
Intermediate Similarity	0.7135	NPC138830
Intermediate Similarity	0.7113	NPC41216
Intermediate Similarity	0.7112	NPC45389
Intermediate Similarity	0.7107	NPC477160
Intermediate Similarity	0.7104	NPC288305
Intermediate Similarity	0.7099	NPC266425
Intermediate Similarity	0.7085	NPC10732
Intermediate Similarity	0.7077	NPC475147
Intermediate Similarity	0.7077	NPC87714
Intermediate Similarity	0.7062	NPC24954
Intermediate Similarity	0.7056	NPC73280
Intermediate Similarity	0.7056	NPC307640
Intermediate Similarity	0.7039	NPC469915
Intermediate Similarity	0.7037	NPC204970
Intermediate Similarity	0.7031	NPC193906
Intermediate Similarity	0.7031	NPC23080
Intermediate Similarity	0.7015	NPC55470
Intermediate Similarity	0.7005	NPC308943
Intermediate Similarity	0.7	NPC127996
Remote Similarity	0.6995	NPC77777
Remote Similarity	0.6994	NPC132308
Remote Similarity	0.6988	NPC315051
Remote Similarity	0.6984	NPC203628
Remote Similarity	0.6966	NPC70172
Remote Similarity	0.6966	NPC471396
Remote Similarity	0.6957	NPC287588
Remote Similarity	0.6949	NPC315498
Remote Similarity	0.6949	NPC230942
Remote Similarity	0.6941	NPC146370
Remote Similarity	0.6931	NPC174629
Remote Similarity	0.6927	NPC471652
Remote Similarity	0.6919	NPC222561
Remote Similarity	0.6919	NPC144691
Remote Similarity	0.6915	NPC159815
Remote Similarity	0.6914	NPC231382
Remote Similarity	0.6902	NPC321211
Remote Similarity	0.6897	NPC234772
Remote Similarity	0.6895	NPC1820
Remote Similarity	0.6878	NPC288110
Remote Similarity	0.6875	NPC198401
Remote Similarity	0.6872	NPC127178
Remote Similarity	0.6866	NPC82541
Remote Similarity	0.6863	NPC126556
Remote Similarity	0.686	NPC148124
Remote Similarity	0.6856	NPC234933
Remote Similarity	0.6854	NPC199737
Remote Similarity	0.6848	NPC285941
Remote Similarity	0.6845	NPC179704
Remote Similarity	0.6842	NPC5630
Remote Similarity	0.6839	NPC303214
Remote Similarity	0.6837	NPC232600
Remote Similarity	0.6834	NPC198160
Remote Similarity	0.6832	NPC470481
Remote Similarity	0.6832	NPC119722
Remote Similarity	0.6832	NPC470482
Remote Similarity	0.6829	NPC473041
Remote Similarity	0.6818	NPC29285
Remote Similarity	0.6813	NPC471604
Remote Similarity	0.6813	NPC85482
Remote Similarity	0.6813	NPC471648
Remote Similarity	0.6812	NPC99724
Remote Similarity	0.6809	NPC322621
Remote Similarity	0.6809	NPC249405
Remote Similarity	0.6798	NPC201424
Remote Similarity	0.6789	NPC477186
Remote Similarity	0.677	NPC250476
Remote Similarity	0.6769	NPC17677
Remote Similarity	0.6769	NPC112937
Remote Similarity	0.6768	NPC473460
Remote Similarity	0.6765	NPC189661
Remote Similarity	0.6763	NPC476069
Remote Similarity	0.6762	NPC476436
Remote Similarity	0.6757	NPC127082
Remote Similarity	0.6754	NPC312531
Remote Similarity	0.6753	NPC477258
Remote Similarity	0.6751	NPC471489
Remote Similarity	0.675	NPC4687
Remote Similarity	0.6749	NPC116178
Remote Similarity	0.6748	NPC283079
Remote Similarity	0.6738	NPC472163
Remote Similarity	0.6738	NPC190461
Remote Similarity	0.6736	NPC203972
Remote Similarity	0.6736	NPC475190
Remote Similarity	0.6735	NPC241263
Remote Similarity	0.6733	NPC269449
Remote Similarity	0.673	NPC248903
Remote Similarity	0.6721	NPC112336
Remote Similarity	0.6721	NPC474814
Remote Similarity	0.672	NPC474815
Remote Similarity	0.6717	NPC15987
Remote Similarity	0.6716	NPC321166
Remote Similarity	0.6716	NPC217903
Remote Similarity	0.6715	NPC222046
Remote Similarity	0.6714	NPC115588
Remote Similarity	0.671	NPC51345
Remote Similarity	0.6702	NPC314659
Remote Similarity	0.67	NPC246140
Remote Similarity	0.67	NPC195787
Remote Similarity	0.6699	NPC251071
Remote Similarity	0.6699	NPC313327
Remote Similarity	0.6698	NPC476220
Remote Similarity	0.6698	NPC160113
Remote Similarity	0.6686	NPC204156
Remote Similarity	0.6685	NPC96901
Remote Similarity	0.6684	NPC39822
Remote Similarity	0.6684	NPC116007
Remote Similarity	0.6684	NPC271792
Remote Similarity	0.6683	NPC298449
Remote Similarity	0.6683	NPC318525
Remote Similarity	0.6683	NPC10653
Remote Similarity	0.6682	NPC26928
Remote Similarity	0.6667	NPC154922
Remote Similarity	0.6667	NPC133470
Remote Similarity	0.6667	NPC191863
Remote Similarity	0.6667	NPC96321
Remote Similarity	0.6667	NPC289776
Remote Similarity	0.6667	NPC472098
Remote Similarity	0.6651	NPC280799
Remote Similarity	0.6651	NPC473458
Remote Similarity	0.6649	NPC312872
Remote Similarity	0.6649	NPC302001
Remote Similarity	0.6649	NPC197335
Remote Similarity	0.6648	NPC471122
Remote Similarity	0.6647	NPC9373
Remote Similarity	0.6646	NPC264976
Remote Similarity	0.6635	NPC219397
Remote Similarity	0.6635	NPC231924
Remote Similarity	0.6634	NPC205926
Remote Similarity	0.6633	NPC311357
Remote Similarity	0.6633	NPC161804
Remote Similarity	0.6632	NPC102760
Remote Similarity	0.6632	NPC28510
Remote Similarity	0.6627	NPC476475
Remote Similarity	0.6627	NPC470392
Remote Similarity	0.662	NPC311906
Remote Similarity	0.6618	NPC87413
Remote Similarity	0.6618	NPC195636
Remote Similarity	0.6618	NPC169402
Remote Similarity	0.6617	NPC300156
Remote Similarity	0.6612	NPC33507
Remote Similarity	0.6611	NPC225319
Remote Similarity	0.6608	NPC476191
Remote Similarity	0.6606	NPC120251
Remote Similarity	0.6605	NPC89630
Remote Similarity	0.6605	NPC476429
Remote Similarity	0.6601	NPC471561
Remote Similarity	0.6599	NPC72211
Remote Similarity	0.6598	NPC79213
Remote Similarity	0.6598	NPC114039
Remote Similarity	0.6598	NPC206109
Remote Similarity	0.6597	NPC33902
Remote Similarity	0.6597	NPC204385
Remote Similarity	0.6597	NPC276674
Remote Similarity	0.6597	NPC262725
Remote Similarity	0.6593	NPC471124
Remote Similarity	0.6592	NPC113946
Remote Similarity	0.6592	NPC26850
Remote Similarity	0.6585	NPC223807
Remote Similarity	0.6584	NPC478075
Remote Similarity	0.6582	NPC70259
Remote Similarity	0.6582	NPC293424
Remote Similarity	0.658	NPC474904
Remote Similarity	0.6578	NPC315631
Remote Similarity	0.6578	NPC9475

Drug Structure

NPD6457 OpenBabel08211710072D 33 36 0 0 0 0 0 0 0 0999 V2000 -0.6854 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 -4.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4046 -2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -2.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 -2.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7231 -1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 -2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 -0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 -2.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 -3.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 -2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9254 -1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9254 0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 -0.4865 0.0000 C 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 -1.6760 0.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5530 -4.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5530 1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 1.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 -2.9189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 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 23 2 0 0 0 0 7 24 2 0 0 0 0 8 12 1 0 0 0 0 8 19 2 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 2 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 22 1 0 0 0 0 16 27 1 0 0 0 0 16 28 2 0 0 0 0 17 29 2 0 0 0 0 17 32 1 0 0 0 0 18 30 2 0 0 0 0 18 33 1 0 0 0 0 19 26 1 0 0 0 0 20 26 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	443.14
ALogP	-1.2806
MLogP	3.55
XLogP	5.326
HDA	5
HBD	0
Rotatable Bonds	10
TPSA	89.98
RO5 Violation	1