NPASS drugs

Drug Information

Drug ID:	NPD6753
Drug Name:	Talotrexin
Molecular Formula:	C27H27N9O6
Canonical SMILES:	OC(=O)[C@@H](NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(N)[nH]c(=N)n2)CCCN=C(c1ccccc1C(=O)O)O
Standard InCHI:	InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/t19-/m0/s1
Standard InCHIKey:	NYQPLPNEESYGNO-IBGZPJMESA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6753

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	356
0.1-0.2	2367
0.2-0.3	10023
0.3-0.4	12416
0.4-0.5	2765
0.5-0.6	1853
0.6-0.7	1060
0.7-0.8	48
0.8-0.85	0
0.85-0.9	2
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
High Similarity	0.8612	NPC147983
High Similarity	0.8612	NPC177996
Intermediate Similarity	0.7706	NPC471194
Intermediate Similarity	0.7706	NPC471193
Intermediate Similarity	0.7661	NPC72956
Intermediate Similarity	0.7626	NPC6865
Intermediate Similarity	0.7626	NPC153980
Intermediate Similarity	0.7523	NPC471192
Intermediate Similarity	0.7454	NPC57398
Intermediate Similarity	0.7445	NPC229893
Intermediate Similarity	0.7407	NPC471944
Intermediate Similarity	0.7273	NPC476491
Intermediate Similarity	0.7269	NPC171393
Intermediate Similarity	0.7269	NPC295452
Intermediate Similarity	0.7269	NPC474916
Intermediate Similarity	0.7236	NPC74619
Intermediate Similarity	0.7227	NPC473376
Intermediate Similarity	0.7192	NPC41717
Intermediate Similarity	0.7188	NPC82370
Intermediate Similarity	0.7156	NPC118940
Intermediate Similarity	0.7149	NPC328924
Intermediate Similarity	0.7143	NPC141454
Intermediate Similarity	0.7131	NPC315467
Intermediate Similarity	0.7124	NPC186351
Intermediate Similarity	0.7124	NPC323244
Intermediate Similarity	0.7117	NPC471191
Intermediate Similarity	0.7109	NPC207851
Intermediate Similarity	0.7103	NPC478009
Intermediate Similarity	0.7103	NPC83111
Intermediate Similarity	0.7103	NPC478010
Intermediate Similarity	0.7101	NPC328611
Intermediate Similarity	0.7101	NPC248862
Intermediate Similarity	0.7093	NPC477979
Intermediate Similarity	0.7085	NPC471155
Intermediate Similarity	0.7076	NPC89987
Intermediate Similarity	0.7073	NPC314882
Intermediate Similarity	0.7069	NPC64216
Intermediate Similarity	0.7054	NPC270241
Intermediate Similarity	0.7051	NPC202812
Intermediate Similarity	0.704	NPC225400
Intermediate Similarity	0.7033	NPC14849
Intermediate Similarity	0.7028	NPC478006
Intermediate Similarity	0.7013	NPC272174
Intermediate Similarity	0.7009	NPC472538
Intermediate Similarity	0.7009	NPC470786
Intermediate Similarity	0.7005	NPC273532
Intermediate Similarity	0.7	NPC131450
Intermediate Similarity	0.7	NPC147298
Intermediate Similarity	0.7	NPC182057
Intermediate Similarity	0.7	NPC281049
Remote Similarity	0.6992	NPC116622
Remote Similarity	0.6987	NPC322064
Remote Similarity	0.6978	NPC266249
Remote Similarity	0.6974	NPC54744
Remote Similarity	0.6965	NPC478011
Remote Similarity	0.6965	NPC478012
Remote Similarity	0.6964	NPC472064
Remote Similarity	0.6963	NPC94752
Remote Similarity	0.696	NPC54981
Remote Similarity	0.6957	NPC27041
Remote Similarity	0.6953	NPC220851
Remote Similarity	0.6951	NPC317701
Remote Similarity	0.6951	NPC165599
Remote Similarity	0.6948	NPC228835
Remote Similarity	0.6943	NPC478157
Remote Similarity	0.6938	NPC314176
Remote Similarity	0.6933	NPC244741
Remote Similarity	0.693	NPC17059
Remote Similarity	0.6923	NPC103361
Remote Similarity	0.692	NPC69843
Remote Similarity	0.6916	NPC123839
Remote Similarity	0.691	NPC474896
Remote Similarity	0.691	NPC473317
Remote Similarity	0.6909	NPC78767
Remote Similarity	0.6909	NPC473814
Remote Similarity	0.6909	NPC74153
Remote Similarity	0.6901	NPC243058
Remote Similarity	0.69	NPC282247
Remote Similarity	0.6897	NPC313804
Remote Similarity	0.6897	NPC315804
Remote Similarity	0.6884	NPC62749
Remote Similarity	0.688	NPC31097
Remote Similarity	0.6872	NPC472070
Remote Similarity	0.6872	NPC478158
Remote Similarity	0.6869	NPC285923
Remote Similarity	0.6869	NPC21429
Remote Similarity	0.6864	NPC319232
Remote Similarity	0.6864	NPC472539
Remote Similarity	0.6864	NPC470787
Remote Similarity	0.6864	NPC472540
Remote Similarity	0.6864	NPC24370
Remote Similarity	0.6858	NPC243850
Remote Similarity	0.6856	NPC75634
Remote Similarity	0.6852	NPC278434
Remote Similarity	0.6849	NPC326363
Remote Similarity	0.6842	NPC309845
Remote Similarity	0.6842	NPC302647
Remote Similarity	0.684	NPC283219
Remote Similarity	0.684	NPC256268
Remote Similarity	0.684	NPC36405
Remote Similarity	0.684	NPC11126
Remote Similarity	0.6837	NPC311282
Remote Similarity	0.6833	NPC472541
Remote Similarity	0.6833	NPC472542
Remote Similarity	0.683	NPC328596
Remote Similarity	0.683	NPC328318
Remote Similarity	0.6828	NPC71238
Remote Similarity	0.6826	NPC317752
Remote Similarity	0.6824	NPC314056
Remote Similarity	0.6822	NPC125597
Remote Similarity	0.682	NPC321708
Remote Similarity	0.6818	NPC135950
Remote Similarity	0.6818	NPC184225
Remote Similarity	0.6818	NPC93390
Remote Similarity	0.681	NPC472285
Remote Similarity	0.681	NPC312645
Remote Similarity	0.681	NPC238945
Remote Similarity	0.6807	NPC56109
Remote Similarity	0.6807	NPC191382
Remote Similarity	0.6806	NPC90415
Remote Similarity	0.6802	NPC131887
Remote Similarity	0.6792	NPC219848
Remote Similarity	0.6791	NPC203635
Remote Similarity	0.6786	NPC98864
Remote Similarity	0.6784	NPC54420
Remote Similarity	0.6783	NPC318299
Remote Similarity	0.6781	NPC469717
Remote Similarity	0.6777	NPC477549
Remote Similarity	0.6773	NPC473821
Remote Similarity	0.6761	NPC248041
Remote Similarity	0.6761	NPC126709
Remote Similarity	0.676	NPC471536
Remote Similarity	0.6759	NPC308931
Remote Similarity	0.6759	NPC99939
Remote Similarity	0.6758	NPC210123
Remote Similarity	0.6756	NPC472069
Remote Similarity	0.6756	NPC472062
Remote Similarity	0.6756	NPC472063
Remote Similarity	0.6753	NPC89508
Remote Similarity	0.6753	NPC250448
Remote Similarity	0.675	NPC477112
Remote Similarity	0.6749	NPC28945
Remote Similarity	0.6748	NPC316224
Remote Similarity	0.6748	NPC322644
Remote Similarity	0.6744	NPC478013
Remote Similarity	0.674	NPC472065
Remote Similarity	0.674	NPC317373
Remote Similarity	0.6738	NPC477715
Remote Similarity	0.6737	NPC155444
Remote Similarity	0.6737	NPC478141
Remote Similarity	0.6736	NPC325976
Remote Similarity	0.6729	NPC40530
Remote Similarity	0.6729	NPC314281
Remote Similarity	0.6726	NPC212213
Remote Similarity	0.6726	NPC295548
Remote Similarity	0.6726	NPC248782
Remote Similarity	0.6726	NPC171317
Remote Similarity	0.6725	NPC162860
Remote Similarity	0.6722	NPC207686
Remote Similarity	0.6719	NPC63109
Remote Similarity	0.6714	NPC15573
Remote Similarity	0.6714	NPC183662
Remote Similarity	0.6714	NPC217372
Remote Similarity	0.6713	NPC477003
Remote Similarity	0.6712	NPC79356
Remote Similarity	0.6712	NPC324091
Remote Similarity	0.6712	NPC102592
Remote Similarity	0.6711	NPC270918
Remote Similarity	0.6709	NPC473310
Remote Similarity	0.6709	NPC477714
Remote Similarity	0.6709	NPC476817
Remote Similarity	0.6698	NPC110500
Remote Similarity	0.6698	NPC203468
Remote Similarity	0.6698	NPC469938
Remote Similarity	0.6698	NPC149155
Remote Similarity	0.6696	NPC472259
Remote Similarity	0.6696	NPC284338
Remote Similarity	0.6696	NPC327592
Remote Similarity	0.6696	NPC293917
Remote Similarity	0.6696	NPC314648
Remote Similarity	0.6696	NPC123395
Remote Similarity	0.6694	NPC323752
Remote Similarity	0.6694	NPC178858
Remote Similarity	0.6683	NPC189116
Remote Similarity	0.6682	NPC117244
Remote Similarity	0.6682	NPC219336
Remote Similarity	0.6682	NPC473763
Remote Similarity	0.6682	NPC133003
Remote Similarity	0.6681	NPC285192
Remote Similarity	0.6681	NPC31700
Remote Similarity	0.6681	NPC116555
Remote Similarity	0.668	NPC475859
Remote Similarity	0.668	NPC475969
Remote Similarity	0.6667	NPC221873
Remote Similarity	0.6667	NPC213629
Remote Similarity	0.6667	NPC146724
Remote Similarity	0.6667	NPC175602
Remote Similarity	0.6667	NPC302159
Remote Similarity	0.6667	NPC267885
Remote Similarity	0.6667	NPC107836

Drug Structure

NPD6753 OpenBabel08211710072D 51 54 0 0 1 0 0 0 0 0999 V2000 12.9904 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -5.0000 0.0000 C 0 0 1 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 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 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 6.9282 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 2 0 0 0 0 14 23 1 0 0 0 0 15 31 1 0 0 0 0 16 33 2 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 6 1 1 0 0 0 19 26 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 28 1 0 0 0 0 21 35 1 0 0 0 0 22 32 1 0 0 0 0 22 36 2 0 0 0 0 23 34 1 0 0 0 0 23 37 2 0 0 0 0 24 30 2 3 0 0 0 24 38 1 0 0 0 0 25 39 2 0 0 0 0 25 40 1 0 0 0 0 26 41 2 0 0 0 0 26 42 1 0 0 0 0 27 29 2 0 0 0 0 27 35 1 0 0 0 0 27 36 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 31 46 1 0 0 0 0 34 47 1 0 0 0 0 35 48 1 0 0 0 0 38 49 1 0 0 0 0 40 50 1 0 0 0 0 42 51 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001392
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	573.21
ALogP	-4.3511
MLogP	2.78
XLogP	0.358
HDA	15
HBD	8
Rotatable Bonds	17
TPSA	248.36
RO5 Violation	3