NPASS drugs

Drug Information

Drug ID:	NPD6724
Drug Name:
Molecular Formula:	C27H24N4O6
Canonical SMILES:	OC(=O)CC[C@H](N1Cc2c(C1=O)ccc(c2)NCc1ccc2c(c1)c1c(O)nc(nc1cc2)C)C(=O)O
Standard InCHI:	InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1
Standard InCHIKey:	BRVFNEZMTRVUGW-QFIPXVFZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6724

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	415
0.1-0.2	2348
0.2-0.3	9922
0.3-0.4	9644
0.4-0.5	5527
0.5-0.6	2178
0.6-0.7	834
0.7-0.8	22
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	0.7667	NPC116622
Intermediate Similarity	0.7511	NPC48317
Intermediate Similarity	0.7339	NPC243850
Intermediate Similarity	0.7259	NPC74619
Intermediate Similarity	0.7238	NPC177996
Intermediate Similarity	0.7238	NPC147983
Intermediate Similarity	0.7222	NPC171393
Intermediate Similarity	0.7222	NPC295452
Intermediate Similarity	0.7202	NPC220851
Intermediate Similarity	0.72	NPC254762
Intermediate Similarity	0.713	NPC477891
Intermediate Similarity	0.7119	NPC272174
Intermediate Similarity	0.7095	NPC322064
Intermediate Similarity	0.7088	NPC63109
Intermediate Similarity	0.7068	NPC478010
Intermediate Similarity	0.7068	NPC478009
Intermediate Similarity	0.7051	NPC471944
Intermediate Similarity	0.7043	NPC45850
Intermediate Similarity	0.704	NPC132329
Intermediate Similarity	0.7022	NPC45048
Intermediate Similarity	0.702	NPC474896
Intermediate Similarity	0.7014	NPC208060
Remote Similarity	0.6996	NPC478006
Remote Similarity	0.6992	NPC142385
Remote Similarity	0.6992	NPC31097
Remote Similarity	0.6985	NPC279589
Remote Similarity	0.6975	NPC270918
Remote Similarity	0.6966	NPC315467
Remote Similarity	0.6955	NPC62995
Remote Similarity	0.6953	NPC72905
Remote Similarity	0.6929	NPC28945
Remote Similarity	0.6929	NPC9894
Remote Similarity	0.6923	NPC51854
Remote Similarity	0.6923	NPC478141
Remote Similarity	0.692	NPC476098
Remote Similarity	0.6911	NPC107836
Remote Similarity	0.6908	NPC314882
Remote Similarity	0.6904	NPC471155
Remote Similarity	0.6903	NPC144114
Remote Similarity	0.6897	NPC137353
Remote Similarity	0.6895	NPC51388
Remote Similarity	0.6895	NPC477633
Remote Similarity	0.6895	NPC130570
Remote Similarity	0.6892	NPC105758
Remote Similarity	0.6892	NPC476686
Remote Similarity	0.6892	NPC326363
Remote Similarity	0.6892	NPC476688
Remote Similarity	0.6885	NPC469928
Remote Similarity	0.6885	NPC330009
Remote Similarity	0.6885	NPC9729
Remote Similarity	0.6878	NPC278874
Remote Similarity	0.6875	NPC270241
Remote Similarity	0.6875	NPC39679
Remote Similarity	0.6872	NPC31700
Remote Similarity	0.687	NPC183805
Remote Similarity	0.6865	NPC474701
Remote Similarity	0.6863	NPC184225
Remote Similarity	0.6862	NPC225400
Remote Similarity	0.6857	NPC293151
Remote Similarity	0.6853	NPC471762
Remote Similarity	0.6838	NPC477516
Remote Similarity	0.6834	NPC208522
Remote Similarity	0.6833	NPC470786
Remote Similarity	0.6833	NPC472538
Remote Similarity	0.6831	NPC153980
Remote Similarity	0.6831	NPC6865
Remote Similarity	0.6831	NPC471194
Remote Similarity	0.6831	NPC471193
Remote Similarity	0.6813	NPC478011
Remote Similarity	0.6813	NPC478012
Remote Similarity	0.6813	NPC257851
Remote Similarity	0.6813	NPC157931
Remote Similarity	0.6809	NPC475816
Remote Similarity	0.6797	NPC285343
Remote Similarity	0.6792	NPC478083
Remote Similarity	0.6792	NPC471191
Remote Similarity	0.679	NPC72956
Remote Similarity	0.6788	NPC314176
Remote Similarity	0.6786	NPC66777
Remote Similarity	0.6784	NPC325976
Remote Similarity	0.6776	NPC477979
Remote Similarity	0.6773	NPC24370
Remote Similarity	0.6773	NPC319232
Remote Similarity	0.6769	NPC160898
Remote Similarity	0.6752	NPC77101
Remote Similarity	0.6749	NPC309845
Remote Similarity	0.6749	NPC303951
Remote Similarity	0.6747	NPC473317
Remote Similarity	0.6746	NPC323244
Remote Similarity	0.6745	NPC284888
Remote Similarity	0.6737	NPC141454
Remote Similarity	0.6735	NPC250448
Remote Similarity	0.6732	NPC477112
Remote Similarity	0.6721	NPC87413
Remote Similarity	0.6721	NPC23294
Remote Similarity	0.6719	NPC274640
Remote Similarity	0.6719	NPC311906
Remote Similarity	0.6719	NPC194740
Remote Similarity	0.6709	NPC306376
Remote Similarity	0.6707	NPC237740
Remote Similarity	0.6707	NPC118228
Remote Similarity	0.6706	NPC328924
Remote Similarity	0.6706	NPC214142
Remote Similarity	0.6704	NPC132385
Remote Similarity	0.6697	NPC224632
Remote Similarity	0.6695	NPC472539
Remote Similarity	0.6695	NPC472540
Remote Similarity	0.6695	NPC470787
Remote Similarity	0.6693	NPC223409
Remote Similarity	0.6693	NPC477549
Remote Similarity	0.6681	NPC248862
Remote Similarity	0.6681	NPC206186
Remote Similarity	0.668	NPC3207
Remote Similarity	0.668	NPC124920
Remote Similarity	0.668	NPC118559
Remote Similarity	0.668	NPC471192
Remote Similarity	0.668	NPC34580
Remote Similarity	0.668	NPC304307
Remote Similarity	0.668	NPC220852
Remote Similarity	0.668	NPC472207
Remote Similarity	0.668	NPC261251
Remote Similarity	0.6679	NPC178858
Remote Similarity	0.6679	NPC314056
Remote Similarity	0.6679	NPC469734
Remote Similarity	0.6667	NPC472541
Remote Similarity	0.6667	NPC15801
Remote Similarity	0.6667	NPC125597
Remote Similarity	0.6667	NPC472542
Remote Similarity	0.6654	NPC100547
Remote Similarity	0.6654	NPC475844
Remote Similarity	0.6654	NPC218388
Remote Similarity	0.6653	NPC82370
Remote Similarity	0.6652	NPC230805
Remote Similarity	0.6642	NPC315893
Remote Similarity	0.6642	NPC316110
Remote Similarity	0.6642	NPC313587
Remote Similarity	0.6641	NPC321592
Remote Similarity	0.6641	NPC54803
Remote Similarity	0.664	NPC103687
Remote Similarity	0.664	NPC132631
Remote Similarity	0.664	NPC323969
Remote Similarity	0.664	NPC2497
Remote Similarity	0.664	NPC276657
Remote Similarity	0.6639	NPC165599
Remote Similarity	0.6627	NPC264285
Remote Similarity	0.6627	NPC229893
Remote Similarity	0.6627	NPC95240
Remote Similarity	0.6627	NPC322135
Remote Similarity	0.6626	NPC244741
Remote Similarity	0.6626	NPC283117
Remote Similarity	0.6623	NPC14849
Remote Similarity	0.6622	NPC164664
Remote Similarity	0.6617	NPC153400
Remote Similarity	0.6615	NPC323752
Remote Similarity	0.6615	NPC41501
Remote Similarity	0.6614	NPC280799
Remote Similarity	0.6614	NPC476491
Remote Similarity	0.6612	NPC473376
Remote Similarity	0.6608	NPC303225
Remote Similarity	0.6606	NPC478013
Remote Similarity	0.6602	NPC14288
Remote Similarity	0.6602	NPC474688
Remote Similarity	0.6601	NPC476818
Remote Similarity	0.6601	NPC473449
Remote Similarity	0.66	NPC269270
Remote Similarity	0.6598	NPC86834
Remote Similarity	0.6598	NPC210828
Remote Similarity	0.6598	NPC57398
Remote Similarity	0.6595	NPC133003
Remote Similarity	0.6592	NPC329982
Remote Similarity	0.6589	NPC182222
Remote Similarity	0.6587	NPC216612
Remote Similarity	0.6587	NPC144452
Remote Similarity	0.6586	NPC27041
Remote Similarity	0.6586	NPC246658
Remote Similarity	0.6586	NPC312645
Remote Similarity	0.6585	NPC294375
Remote Similarity	0.6579	NPC181081
Remote Similarity	0.6579	NPC14812
Remote Similarity	0.6576	NPC473186
Remote Similarity	0.6576	NPC49547
Remote Similarity	0.6576	NPC474192
Remote Similarity	0.6576	NPC475720
Remote Similarity	0.6575	NPC470018
Remote Similarity	0.6574	NPC174760
Remote Similarity	0.6574	NPC472099
Remote Similarity	0.6574	NPC14686
Remote Similarity	0.657	NPC295548
Remote Similarity	0.6567	NPC160381
Remote Similarity	0.6567	NPC135601
Remote Similarity	0.6567	NPC141612
Remote Similarity	0.6567	NPC303374
Remote Similarity	0.6567	NPC17273
Remote Similarity	0.6565	NPC478081
Remote Similarity	0.6565	NPC473540
Remote Similarity	0.6562	NPC69843
Remote Similarity	0.656	NPC281049
Remote Similarity	0.656	NPC184408
Remote Similarity	0.6557	NPC4687
Remote Similarity	0.6553	NPC83111

Drug Structure

NPD6724 OpenBabel08211710072D 41 45 0 0 1 0 0 0 0 0999 V2000 11.0651 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4670 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3331 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1991 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6010 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6010 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3331 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4670 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4670 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1991 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3331 -1.0000 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 -4.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6010 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6010 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 7 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 9 23 1 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 29 2 0 0 0 0 14 30 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 18 28 1 0 0 0 0 19 26 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 21 29 1 0 0 0 0 22 8 1 6 0 0 0 22 27 1 0 0 0 0 22 31 1 0 0 0 0 23 32 2 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 34 1 0 0 0 0 26 31 1 0 0 0 0 26 35 2 0 0 0 0 27 36 2 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 37 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000713
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60863
ChEBI
CAS Number

Drug Properties

Molecular Weight	500.17
ALogP	-2.3309
MLogP	3.33
XLogP	3.075
HDA	9
HBD	4
Rotatable Bonds	12
TPSA	152.95
RO5 Violation	0