NPASS drugs

Drug Information

Drug ID:	NPD7576
Drug Name:	DW-908e
Molecular Formula:	C31H35Cl2N3O6
Canonical SMILES:	CO[C@H]1C[C@H](N(C1)C(=O)Cc1cc(Cl)c(cc1Cl)N=C(c1cn(c2c1cccc2)C)O)CO[C@@H]1CC[C@H](CC1)C(=O)O
Standard InCHI:	InChI=1S/C31H35Cl2N3O6/c1-35-16-24(23-5-3-4-6-28(23)35)30(38)34-27-14-25(32)19(11-26(27)33)12-29(37)36-15-22(41-2)13-20(36)17-42-21-9-7-18(8-10-21)31(39)40/h3-6,11,14,16,18,20-22H,7-10,12-13,15,17H2,1-2H3,(H,34,38)(H,39,40)/t18-,20-,21-,22-/m0/s1
Standard InCHIKey:	UPEGZTKVOGNGIP-QESAQDPVSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7576

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	306
0.1-0.2	1465
0.2-0.3	7069
0.3-0.4	14496
0.4-0.5	4518
0.5-0.6	1967
0.6-0.7	1033
0.7-0.8	36
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	0.7555	NPC478157
Intermediate Similarity	0.7542	NPC285343
Intermediate Similarity	0.749	NPC220852
Intermediate Similarity	0.7432	NPC102008
Intermediate Similarity	0.7412	NPC478158
Intermediate Similarity	0.7384	NPC319232
Intermediate Similarity	0.7384	NPC24370
Intermediate Similarity	0.7344	NPC323198
Intermediate Similarity	0.7325	NPC28945
Intermediate Similarity	0.7308	NPC281049
Intermediate Similarity	0.7292	NPC326363
Intermediate Similarity	0.7273	NPC323752
Intermediate Similarity	0.7261	NPC315062
Intermediate Similarity	0.7254	NPC177056
Intermediate Similarity	0.7243	NPC316411
Intermediate Similarity	0.7241	NPC75634
Intermediate Similarity	0.7225	NPC193761
Intermediate Similarity	0.719	NPC300114
Intermediate Similarity	0.7178	NPC33949
Intermediate Similarity	0.7172	NPC325976
Intermediate Similarity	0.716	NPC1203
Intermediate Similarity	0.716	NPC244897
Intermediate Similarity	0.7149	NPC476874
Intermediate Similarity	0.7137	NPC192712
Intermediate Similarity	0.7137	NPC229348
Intermediate Similarity	0.7137	NPC54744
Intermediate Similarity	0.7119	NPC267853
Intermediate Similarity	0.71	NPC472842
Intermediate Similarity	0.7048	NPC149708
Intermediate Similarity	0.7045	NPC104712
Intermediate Similarity	0.7039	NPC162860
Intermediate Similarity	0.7037	NPC469938
Intermediate Similarity	0.702	NPC314882
Intermediate Similarity	0.7009	NPC473763
Intermediate Similarity	0.7009	NPC117244
Intermediate Similarity	0.7004	NPC472843
Remote Similarity	0.6996	NPC476491
Remote Similarity	0.6996	NPC186351
Remote Similarity	0.6987	NPC313804
Remote Similarity	0.6987	NPC315804
Remote Similarity	0.6953	NPC54420
Remote Similarity	0.6951	NPC321592
Remote Similarity	0.6951	NPC54803
Remote Similarity	0.6943	NPC293917
Remote Similarity	0.6937	NPC62510
Remote Similarity	0.6926	NPC155143
Remote Similarity	0.692	NPC317752
Remote Similarity	0.6914	NPC153400
Remote Similarity	0.691	NPC238457
Remote Similarity	0.6904	NPC472285
Remote Similarity	0.6903	NPC471448
Remote Similarity	0.6903	NPC472845
Remote Similarity	0.6895	NPC64436
Remote Similarity	0.6885	NPC472762
Remote Similarity	0.6883	NPC300183
Remote Similarity	0.6883	NPC89987
Remote Similarity	0.6883	NPC475506
Remote Similarity	0.6878	NPC318299
Remote Similarity	0.6872	NPC64216
Remote Similarity	0.687	NPC95240
Remote Similarity	0.687	NPC223409
Remote Similarity	0.6867	NPC473376
Remote Similarity	0.6858	NPC472097
Remote Similarity	0.6857	NPC34580
Remote Similarity	0.6857	NPC304307
Remote Similarity	0.6857	NPC124920
Remote Similarity	0.6857	NPC118559
Remote Similarity	0.6846	NPC478006
Remote Similarity	0.6844	NPC213629
Remote Similarity	0.6838	NPC277350
Remote Similarity	0.6829	NPC100547
Remote Similarity	0.6829	NPC56109
Remote Similarity	0.6829	NPC191382
Remote Similarity	0.6826	NPC474916
Remote Similarity	0.6813	NPC478029
Remote Similarity	0.6802	NPC322135
Remote Similarity	0.6802	NPC71037
Remote Similarity	0.6797	NPC100321
Remote Similarity	0.6789	NPC261251
Remote Similarity	0.6789	NPC57690
Remote Similarity	0.6787	NPC70155
Remote Similarity	0.6787	NPC284888
Remote Similarity	0.6781	NPC57398
Remote Similarity	0.6776	NPC125597
Remote Similarity	0.6776	NPC476818
Remote Similarity	0.6774	NPC14288
Remote Similarity	0.6774	NPC116701
Remote Similarity	0.677	NPC321708
Remote Similarity	0.6765	NPC320968
Remote Similarity	0.6765	NPC82370
Remote Similarity	0.676	NPC170751
Remote Similarity	0.6756	NPC94752
Remote Similarity	0.6755	NPC315467
Remote Similarity	0.6753	NPC131887
Remote Similarity	0.6753	NPC473640
Remote Similarity	0.6753	NPC212213
Remote Similarity	0.6751	NPC107077
Remote Similarity	0.6751	NPC223791
Remote Similarity	0.6749	NPC9482
Remote Similarity	0.6748	NPC473506
Remote Similarity	0.6748	NPC214142
Remote Similarity	0.6741	NPC472119
Remote Similarity	0.6736	NPC477714
Remote Similarity	0.6733	NPC478028
Remote Similarity	0.6729	NPC321939
Remote Similarity	0.6729	NPC478009
Remote Similarity	0.6726	NPC17059
Remote Similarity	0.6726	NPC472323
Remote Similarity	0.6722	NPC36405
Remote Similarity	0.6721	NPC87152
Remote Similarity	0.6721	NPC476110
Remote Similarity	0.6721	NPC475600
Remote Similarity	0.6721	NPC475631
Remote Similarity	0.6719	NPC475816
Remote Similarity	0.6718	NPC472436
Remote Similarity	0.6712	NPC248462
Remote Similarity	0.6708	NPC234078
Remote Similarity	0.6708	NPC221100
Remote Similarity	0.6707	NPC235885
Remote Similarity	0.6707	NPC475596
Remote Similarity	0.6707	NPC475303
Remote Similarity	0.6697	NPC150048
Remote Similarity	0.6697	NPC203754
Remote Similarity	0.6695	NPC204303
Remote Similarity	0.6695	NPC317373
Remote Similarity	0.6694	NPC475644
Remote Similarity	0.6694	NPC470486
Remote Similarity	0.6694	NPC471190
Remote Similarity	0.6694	NPC155444
Remote Similarity	0.6694	NPC471977
Remote Similarity	0.6693	NPC245055
Remote Similarity	0.6693	NPC33064
Remote Similarity	0.6693	NPC327769
Remote Similarity	0.6693	NPC107836
Remote Similarity	0.6682	NPC271792
Remote Similarity	0.6681	NPC171317
Remote Similarity	0.6681	NPC478077
Remote Similarity	0.6681	NPC67288
Remote Similarity	0.6681	NPC235684
Remote Similarity	0.668	NPC82472
Remote Similarity	0.668	NPC313640
Remote Similarity	0.668	NPC30456
Remote Similarity	0.6667	NPC478010
Remote Similarity	0.6667	NPC266192
Remote Similarity	0.6667	NPC76565
Remote Similarity	0.6654	NPC314056
Remote Similarity	0.6653	NPC244536
Remote Similarity	0.6653	NPC327592
Remote Similarity	0.6653	NPC328186
Remote Similarity	0.6653	NPC477787
Remote Similarity	0.6653	NPC473317
Remote Similarity	0.6653	NPC2395
Remote Similarity	0.6653	NPC228377
Remote Similarity	0.6653	NPC74969
Remote Similarity	0.6653	NPC122968
Remote Similarity	0.664	NPC141428
Remote Similarity	0.664	NPC475498
Remote Similarity	0.664	NPC475859
Remote Similarity	0.664	NPC316841
Remote Similarity	0.664	NPC15801
Remote Similarity	0.664	NPC292416
Remote Similarity	0.664	NPC474877
Remote Similarity	0.664	NPC475969
Remote Similarity	0.664	NPC475137
Remote Similarity	0.664	NPC473689
Remote Similarity	0.6639	NPC314957
Remote Similarity	0.6638	NPC328318
Remote Similarity	0.6638	NPC328596
Remote Similarity	0.6627	NPC263937
Remote Similarity	0.6627	NPC94428
Remote Similarity	0.6627	NPC475406
Remote Similarity	0.6626	NPC477715
Remote Similarity	0.6624	NPC214428
Remote Similarity	0.6614	NPC474183
Remote Similarity	0.6614	NPC320324
Remote Similarity	0.6614	NPC474192
Remote Similarity	0.6614	NPC475720
Remote Similarity	0.6614	NPC473565
Remote Similarity	0.6614	NPC244839
Remote Similarity	0.6614	NPC319880
Remote Similarity	0.6613	NPC112547
Remote Similarity	0.6613	NPC267926
Remote Similarity	0.661	NPC475774
Remote Similarity	0.6609	NPC239954
Remote Similarity	0.6607	NPC15840
Remote Similarity	0.6603	NPC472435
Remote Similarity	0.6601	NPC327904
Remote Similarity	0.6601	NPC38959
Remote Similarity	0.66	NPC470729
Remote Similarity	0.66	NPC477175
Remote Similarity	0.66	NPC470730
Remote Similarity	0.66	NPC477176
Remote Similarity	0.66	NPC472844
Remote Similarity	0.6599	NPC250807
Remote Similarity	0.6599	NPC57797
Remote Similarity	0.6598	NPC264285
Remote Similarity	0.6598	NPC110602
Remote Similarity	0.6598	NPC75726
Remote Similarity	0.6598	NPC111732
Remote Similarity	0.6598	NPC31385

Drug Structure

NPD7576 OpenBabel08211712022D 44 48 0 0 1 0 0 0 0 0999 V2000 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6801 -0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 4.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5712 3.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7788 1.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6097 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0575 2.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 3.8232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9641 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8007 1.4557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3633 2.4849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2788 0.7976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 4.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -0.0388 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -4.0388 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -3.0388 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 -4.6962 0.4612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8172 4.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 5.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2734 0.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1065 1.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4013 6.1396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 41 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 23 2 0 0 0 0 6 28 2 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 21 1 0 0 0 0 10 21 1 0 0 0 0 11 19 2 0 0 0 0 11 26 1 0 0 0 0 12 19 1 0 0 0 0 12 29 1 0 0 0 0 13 20 1 0 0 0 0 13 22 1 0 0 0 0 14 25 2 0 0 0 0 14 27 1 0 0 0 0 15 22 1 0 0 0 0 15 36 1 0 0 0 0 16 24 2 0 0 0 0 16 35 1 0 0 0 0 17 42 1 0 0 0 0 18 31 1 1 0 0 0 19 25 1 0 0 0 0 20 17 1 1 0 0 0 20 36 1 0 0 0 0 21 42 1 6 0 0 0 22 41 1 1 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 30 1 0 0 0 0 25 32 1 0 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 29 37 2 0 0 0 0 30 34 2 3 0 0 0 30 38 1 0 0 0 0 31 39 2 0 0 0 0 31 40 1 0 0 0 0 38 43 1 0 0 0 0 40 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016967
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	615.19
ALogP	-0.1487
MLogP	3.66
XLogP	4.499
HDA	9
HBD	2
Rotatable Bonds	16
TPSA	113.59
RO5 Violation	0