NPASS drugs

Drug Information

Drug ID:	NPD5871
Drug Name:	ZD-9063P
Molecular Formula:	C24H25Cl2N3O9
Canonical SMILES:	ClCCN(c1ccc(cc1)OC(=N[C@H](C(=O)O)CCC(=Nc1cc(cc(c1)C(=O)O)C(=O)O)O)O)CCCl
Standard InCHI:	InChI=1S/C24H25Cl2N3O9/c25-7-9-29(10-8-26)17-1-3-18(4-2-17)38-24(37)28-19(23(35)36)5-6-20(30)27-16-12-14(21(31)32)11-15(13-16)22(33)34/h1-4,11-13,19H,5-10H2,(H,27,30)(H,28,37)(H,31,32)(H,33,34)(H,35,36)/t19-/m0/s1
Standard InCHIKey:	ZCRMMSBIHLILHH-IBGZPJMESA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5871

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	249
0.1-0.2	1412
0.2-0.3	5697
0.3-0.4	6520
0.4-0.5	6785
0.5-0.6	9583
0.6-0.7	631
0.7-0.8	13
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	0.7514	NPC199737
Intermediate Similarity	0.7273	NPC112336
Intermediate Similarity	0.7273	NPC474814
Intermediate Similarity	0.7211	NPC315631
Intermediate Similarity	0.7188	NPC288305
Intermediate Similarity	0.7173	NPC474815
Intermediate Similarity	0.7135	NPC478039
Intermediate Similarity	0.7081	NPC93653
Intermediate Similarity	0.7062	NPC469831
Intermediate Similarity	0.7037	NPC471778
Intermediate Similarity	0.7022	NPC323798
Intermediate Similarity	0.7015	NPC108847
Intermediate Similarity	0.7005	NPC193238
Remote Similarity	0.6952	NPC475983
Remote Similarity	0.6932	NPC471316
Remote Similarity	0.6881	NPC198401
Remote Similarity	0.6856	NPC9475
Remote Similarity	0.6853	NPC469829
Remote Similarity	0.6809	NPC27904
Remote Similarity	0.6786	NPC85613
Remote Similarity	0.6762	NPC478075
Remote Similarity	0.6754	NPC314861
Remote Similarity	0.675	NPC21425
Remote Similarity	0.675	NPC469830
Remote Similarity	0.6749	NPC203972
Remote Similarity	0.6748	NPC280714
Remote Similarity	0.6748	NPC317727
Remote Similarity	0.6733	NPC28510
Remote Similarity	0.6702	NPC299582
Remote Similarity	0.6699	NPC207971
Remote Similarity	0.6683	NPC471742
Remote Similarity	0.6667	NPC270301
Remote Similarity	0.6651	NPC474077
Remote Similarity	0.6649	NPC292143
Remote Similarity	0.6649	NPC139506
Remote Similarity	0.6649	NPC189116
Remote Similarity	0.6649	NPC144691
Remote Similarity	0.6633	NPC470317
Remote Similarity	0.662	NPC189661
Remote Similarity	0.6616	NPC5167
Remote Similarity	0.6601	NPC474059
Remote Similarity	0.6591	NPC329830
Remote Similarity	0.6591	NPC99724
Remote Similarity	0.6588	NPC268077
Remote Similarity	0.6576	NPC17760
Remote Similarity	0.6573	NPC207873
Remote Similarity	0.6573	NPC100573
Remote Similarity	0.6571	NPC15987
Remote Similarity	0.6567	NPC235194
Remote Similarity	0.6561	NPC148124
Remote Similarity	0.6548	NPC8467
Remote Similarity	0.6538	NPC71124
Remote Similarity	0.6537	NPC114039
Remote Similarity	0.6537	NPC206109
Remote Similarity	0.6535	NPC194040
Remote Similarity	0.6533	NPC283810
Remote Similarity	0.6531	NPC73280
Remote Similarity	0.6528	NPC70172
Remote Similarity	0.6526	NPC321428
Remote Similarity	0.6526	NPC198160
Remote Similarity	0.652	NPC313293
Remote Similarity	0.652	NPC5630
Remote Similarity	0.6519	NPC314252
Remote Similarity	0.6517	NPC266425
Remote Similarity	0.6514	NPC234772
Remote Similarity	0.651	NPC315498
Remote Similarity	0.651	NPC230942
Remote Similarity	0.6507	NPC5374
Remote Similarity	0.6505	NPC471825
Remote Similarity	0.6502	NPC232872
Remote Similarity	0.65	NPC316574
Remote Similarity	0.6493	NPC311357
Remote Similarity	0.649	NPC478049
Remote Similarity	0.649	NPC314948
Remote Similarity	0.649	NPC90229
Remote Similarity	0.6488	NPC1820
Remote Similarity	0.6488	NPC475411
Remote Similarity	0.6488	NPC92803
Remote Similarity	0.6486	NPC9373
Remote Similarity	0.6485	NPC132751
Remote Similarity	0.6484	NPC43477
Remote Similarity	0.6484	NPC314113
Remote Similarity	0.6479	NPC300156
Remote Similarity	0.6473	NPC26928
Remote Similarity	0.6471	NPC18890
Remote Similarity	0.6468	NPC55470
Remote Similarity	0.6462	NPC473460
Remote Similarity	0.6461	NPC470392
Remote Similarity	0.6459	NPC17677
Remote Similarity	0.6458	NPC231862
Remote Similarity	0.6452	NPC116178
Remote Similarity	0.6452	NPC315829
Remote Similarity	0.645	NPC475685
Remote Similarity	0.6449	NPC212123
Remote Similarity	0.6449	NPC308943
Remote Similarity	0.6445	NPC214368
Remote Similarity	0.6444	NPC248903
Remote Similarity	0.6443	NPC204179
Remote Similarity	0.6441	NPC314098
Remote Similarity	0.6439	NPC174629
Remote Similarity	0.6432	NPC87714
Remote Similarity	0.6429	NPC472243
Remote Similarity	0.6425	NPC230403
Remote Similarity	0.6425	NPC289776
Remote Similarity	0.6425	NPC57105
Remote Similarity	0.6425	NPC133470
Remote Similarity	0.6425	NPC254957
Remote Similarity	0.6425	NPC191863
Remote Similarity	0.6422	NPC217903
Remote Similarity	0.6422	NPC471741
Remote Similarity	0.6422	NPC321166
Remote Similarity	0.6419	NPC160113
Remote Similarity	0.6419	NPC90185
Remote Similarity	0.6419	NPC476220
Remote Similarity	0.6414	NPC303225
Remote Similarity	0.6406	NPC301163
Remote Similarity	0.6406	NPC87413
Remote Similarity	0.6406	NPC295479
Remote Similarity	0.6406	NPC220241
Remote Similarity	0.6404	NPC315542
Remote Similarity	0.6404	NPC475720
Remote Similarity	0.6404	NPC474192
Remote Similarity	0.6396	NPC274268
Remote Similarity	0.6396	NPC126676
Remote Similarity	0.6396	NPC469671
Remote Similarity	0.6396	NPC85482
Remote Similarity	0.6394	NPC146724
Remote Similarity	0.6392	NPC204867
Remote Similarity	0.639	NPC183805
Remote Similarity	0.6387	NPC56635
Remote Similarity	0.6387	NPC315257
Remote Similarity	0.6384	NPC325651
Remote Similarity	0.6382	NPC84347
Remote Similarity	0.6382	NPC471743
Remote Similarity	0.6381	NPC23080
Remote Similarity	0.6381	NPC234933
Remote Similarity	0.6381	NPC193906
Remote Similarity	0.6378	NPC314186
Remote Similarity	0.6377	NPC204970
Remote Similarity	0.6376	NPC119722
Remote Similarity	0.6374	NPC315224
Remote Similarity	0.6373	NPC288854
Remote Similarity	0.6372	NPC16249
Remote Similarity	0.6368	NPC280799
Remote Similarity	0.6359	NPC470020
Remote Similarity	0.6359	NPC25961
Remote Similarity	0.6355	NPC473422
Remote Similarity	0.6354	NPC319320
Remote Similarity	0.6354	NPC287757
Remote Similarity	0.6352	NPC210296
Remote Similarity	0.635	NPC127082
Remote Similarity	0.6344	NPC274640
Remote Similarity	0.6343	NPC46679
Remote Similarity	0.6341	NPC329480
Remote Similarity	0.6339	NPC216612
Remote Similarity	0.6337	NPC327005
Remote Similarity	0.6335	NPC328856
Remote Similarity	0.6335	NPC321226
Remote Similarity	0.6335	NPC180210
Remote Similarity	0.6335	NPC314914
Remote Similarity	0.6335	NPC478046
Remote Similarity	0.6335	NPC478047
Remote Similarity	0.6332	NPC95412
Remote Similarity	0.633	NPC300596
Remote Similarity	0.633	NPC237649
Remote Similarity	0.633	NPC220337
Remote Similarity	0.6329	NPC70340
Remote Similarity	0.6329	NPC22476
Remote Similarity	0.6326	NPC472287
Remote Similarity	0.6326	NPC472286
Remote Similarity	0.6324	NPC313886
Remote Similarity	0.6323	NPC54066
Remote Similarity	0.6323	NPC472099
Remote Similarity	0.632	NPC17160
Remote Similarity	0.632	NPC313720
Remote Similarity	0.6318	NPC298449
Remote Similarity	0.6313	NPC85661
Remote Similarity	0.6313	NPC471561
Remote Similarity	0.6313	NPC121510
Remote Similarity	0.6313	NPC171882
Remote Similarity	0.6313	NPC471648
Remote Similarity	0.6311	NPC234069
Remote Similarity	0.6309	NPC475816
Remote Similarity	0.6309	NPC304837
Remote Similarity	0.6309	NPC476258
Remote Similarity	0.6306	NPC284236
Remote Similarity	0.6306	NPC96321
Remote Similarity	0.6306	NPC182853
Remote Similarity	0.6306	NPC184408
Remote Similarity	0.6306	NPC316368
Remote Similarity	0.6305	NPC314659
Remote Similarity	0.6301	NPC472098
Remote Similarity	0.6301	NPC305542
Remote Similarity	0.63	NPC478078
Remote Similarity	0.6298	NPC291609
Remote Similarity	0.6296	NPC257266
Remote Similarity	0.6296	NPC153644
Remote Similarity	0.6291	NPC471489
Remote Similarity	0.629	NPC478048
Remote Similarity	0.6289	NPC306366

Drug Structure

NPD5871 OpenBabel08211708292D 43 44 0 0 1 0 0 0 0 0999 V2000 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 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 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 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 -0.8660 -0.5000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 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 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 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 -0.8660 2.5000 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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 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 1 3 1 0 0 0 0 1 17 2 0 0 0 0 2 4 2 0 0 0 0 2 17 1 0 0 0 0 3 18 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 29 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 27 1 0 0 0 0 17 29 1 0 0 0 0 18 38 1 0 0 0 0 19 5 1 6 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 20 27 2 3 0 0 0 20 30 1 0 0 0 0 21 31 2 0 0 0 0 21 32 1 0 0 0 0 22 33 2 0 0 0 0 22 34 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 28 2 3 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 30 39 1 0 0 0 0 32 40 1 0 0 0 0 34 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006380
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	569.10
ALogP	0.8061
MLogP	2.56
XLogP	4.088
HDA	11
HBD	5
Rotatable Bonds	22
TPSA	189.55
RO5 Violation	2