NPASS drugs

Drug Information

Drug ID:	NPD7706
Drug Name:
Molecular Formula:	C32H38ClN5O4
Canonical SMILES:	CN(CC(=NC[C@@H](N=C(c1ccc(c(c1)Cl)OC(C)C)O)Cc1ccc(cc1)c1nc2n(c1)cccc2[C@@H](O)C)O)C
Standard InCHI:	InChI=1S/C32H38ClN5O4/c1-20(2)42-29-13-12-24(16-27(29)33)32(41)35-25(17-34-30(40)19-37(4)5)15-22-8-10-23(11-9-22)28-18-38-14-6-7-26(21(3)39)31(38)36-28/h6-14,16,18,20-21,25,39H,15,17,19H2,1-5H3,(H,34,40)(H,35,41)/t21-,25-/m0/s1
Standard InCHIKey:	WHMXDBPHBVLYRC-OFVILXPXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7706

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	526
0.1-0.2	3118
0.2-0.3	9765
0.3-0.4	9011
0.4-0.5	6044
0.5-0.6	2006
0.6-0.7	408
0.7-0.8	12
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	0.7633	NPC160666
Intermediate Similarity	0.7437	NPC242923
Intermediate Similarity	0.7406	NPC471603
Intermediate Similarity	0.7283	NPC471614
Intermediate Similarity	0.7224	NPC250178
Intermediate Similarity	0.7198	NPC477796
Intermediate Similarity	0.7198	NPC477805
Intermediate Similarity	0.7198	NPC477795
Intermediate Similarity	0.7198	NPC477806
Intermediate Similarity	0.7099	NPC56271
Intermediate Similarity	0.7085	NPC308906
Intermediate Similarity	0.7043	NPC30540
Remote Similarity	0.6988	NPC99891
Remote Similarity	0.6971	NPC470500
Remote Similarity	0.6932	NPC472067
Remote Similarity	0.6932	NPC472066
Remote Similarity	0.6932	NPC472031
Remote Similarity	0.6926	NPC469589
Remote Similarity	0.688	NPC193267
Remote Similarity	0.688	NPC213530
Remote Similarity	0.6856	NPC472068
Remote Similarity	0.6838	NPC130570
Remote Similarity	0.6831	NPC118832
Remote Similarity	0.6831	NPC165349
Remote Similarity	0.6831	NPC329708
Remote Similarity	0.6831	NPC47059
Remote Similarity	0.6831	NPC264166
Remote Similarity	0.6831	NPC274291
Remote Similarity	0.6822	NPC255800
Remote Similarity	0.6822	NPC96584
Remote Similarity	0.6807	NPC280638
Remote Similarity	0.6803	NPC472111
Remote Similarity	0.679	NPC475774
Remote Similarity	0.6789	NPC174758
Remote Similarity	0.6784	NPC2497
Remote Similarity	0.6783	NPC469554
Remote Similarity	0.678	NPC472434
Remote Similarity	0.6761	NPC123976
Remote Similarity	0.6761	NPC5145
Remote Similarity	0.6761	NPC167860
Remote Similarity	0.6758	NPC107160
Remote Similarity	0.675	NPC267928
Remote Similarity	0.6744	NPC21461
Remote Similarity	0.6737	NPC472289
Remote Similarity	0.6732	NPC314954
Remote Similarity	0.6708	NPC232727
Remote Similarity	0.6707	NPC26679
Remote Similarity	0.6706	NPC469594
Remote Similarity	0.6705	NPC295228
Remote Similarity	0.6705	NPC115595
Remote Similarity	0.6694	NPC290689
Remote Similarity	0.6693	NPC470799
Remote Similarity	0.6693	NPC110151
Remote Similarity	0.6693	NPC8022
Remote Similarity	0.6691	NPC150447
Remote Similarity	0.668	NPC287208
Remote Similarity	0.668	NPC201508
Remote Similarity	0.6667	NPC9482
Remote Similarity	0.6654	NPC103687
Remote Similarity	0.6654	NPC132631
Remote Similarity	0.6653	NPC174672
Remote Similarity	0.6642	NPC472435
Remote Similarity	0.6639	NPC473053
Remote Similarity	0.663	NPC472436
Remote Similarity	0.6628	NPC187145
Remote Similarity	0.6627	NPC274982
Remote Similarity	0.6627	NPC310118
Remote Similarity	0.6626	NPC285558
Remote Similarity	0.6624	NPC219963
Remote Similarity	0.6616	NPC285343
Remote Similarity	0.6615	NPC125597
Remote Similarity	0.6614	NPC471080
Remote Similarity	0.6614	NPC469592
Remote Similarity	0.6613	NPC82548
Remote Similarity	0.6608	NPC477633
Remote Similarity	0.6598	NPC19872
Remote Similarity	0.659	NPC101543
Remote Similarity	0.6586	NPC185782
Remote Similarity	0.6585	NPC223427
Remote Similarity	0.6583	NPC324149
Remote Similarity	0.6579	NPC295452
Remote Similarity	0.6579	NPC171393
Remote Similarity	0.6579	NPC39092
Remote Similarity	0.6575	NPC116701
Remote Similarity	0.6575	NPC197141
Remote Similarity	0.6574	NPC202605
Remote Similarity	0.6574	NPC112206
Remote Similarity	0.6565	NPC220852
Remote Similarity	0.6562	NPC473317
Remote Similarity	0.6559	NPC475070
Remote Similarity	0.6556	NPC289786
Remote Similarity	0.6556	NPC226202
Remote Similarity	0.6553	NPC28945
Remote Similarity	0.6552	NPC300114
Remote Similarity	0.6549	NPC136924
Remote Similarity	0.6544	NPC314882
Remote Similarity	0.6537	NPC470501
Remote Similarity	0.6535	NPC12100
Remote Similarity	0.6531	NPC176538
Remote Similarity	0.653	NPC228206
Remote Similarity	0.6525	NPC24370
Remote Similarity	0.6525	NPC319232
Remote Similarity	0.6523	NPC478009
Remote Similarity	0.6518	NPC53144
Remote Similarity	0.6518	NPC245816
Remote Similarity	0.6518	NPC476138
Remote Similarity	0.651	NPC473822
Remote Similarity	0.6502	NPC141053
Remote Similarity	0.6498	NPC60621
Remote Similarity	0.6498	NPC470502
Remote Similarity	0.6496	NPC288349
Remote Similarity	0.6492	NPC476581
Remote Similarity	0.6492	NPC36229
Remote Similarity	0.6492	NPC16452
Remote Similarity	0.649	NPC476578
Remote Similarity	0.649	NPC4071
Remote Similarity	0.649	NPC476582
Remote Similarity	0.6487	NPC315467
Remote Similarity	0.6483	NPC144114
Remote Similarity	0.6483	NPC266551
Remote Similarity	0.6483	NPC161887
Remote Similarity	0.6482	NPC476287
Remote Similarity	0.6481	NPC317054
Remote Similarity	0.6479	NPC81175
Remote Similarity	0.6475	NPC476997
Remote Similarity	0.6473	NPC46970
Remote Similarity	0.6459	NPC174049
Remote Similarity	0.645	NPC476996
Remote Similarity	0.645	NPC476998
Remote Similarity	0.6449	NPC239954
Remote Similarity	0.6449	NPC478006
Remote Similarity	0.6448	NPC470503
Remote Similarity	0.6446	NPC133140
Remote Similarity	0.6446	NPC195268
Remote Similarity	0.6443	NPC53069
Remote Similarity	0.6443	NPC296482
Remote Similarity	0.6443	NPC202768
Remote Similarity	0.6442	NPC477861
Remote Similarity	0.644	NPC313189
Remote Similarity	0.6439	NPC323198
Remote Similarity	0.6434	NPC26543
Remote Similarity	0.6426	NPC164374
Remote Similarity	0.6426	NPC137929
Remote Similarity	0.6423	NPC35761
Remote Similarity	0.642	NPC79293
Remote Similarity	0.642	NPC198673
Remote Similarity	0.642	NPC279401
Remote Similarity	0.6417	NPC266931
Remote Similarity	0.6412	NPC476994
Remote Similarity	0.6406	NPC478010
Remote Similarity	0.6403	NPC208284
Remote Similarity	0.6397	NPC477019
Remote Similarity	0.6386	NPC200836
Remote Similarity	0.6382	NPC212213
Remote Similarity	0.6382	NPC168911
Remote Similarity	0.6377	NPC323752
Remote Similarity	0.6374	NPC323244
Remote Similarity	0.6371	NPC31930
Remote Similarity	0.637	NPC75179
Remote Similarity	0.6364	NPC85273
Remote Similarity	0.636	NPC62069
Remote Similarity	0.6356	NPC287437
Remote Similarity	0.6354	NPC258048
Remote Similarity	0.6354	NPC63109
Remote Similarity	0.6353	NPC149471
Remote Similarity	0.6353	NPC271215
Remote Similarity	0.6351	NPC478011
Remote Similarity	0.635	NPC237978
Remote Similarity	0.635	NPC315822
Remote Similarity	0.6349	NPC470931
Remote Similarity	0.6349	NPC475910
Remote Similarity	0.6347	NPC284141
Remote Similarity	0.6345	NPC211813
Remote Similarity	0.6343	NPC474183
Remote Similarity	0.6342	NPC304926
Remote Similarity	0.6342	NPC476041
Remote Similarity	0.6341	NPC224928
Remote Similarity	0.634	NPC328924
Remote Similarity	0.6335	NPC474145
Remote Similarity	0.6335	NPC475841
Remote Similarity	0.6329	NPC477634
Remote Similarity	0.6329	NPC314176
Remote Similarity	0.6326	NPC326363
Remote Similarity	0.6325	NPC14651
Remote Similarity	0.6325	NPC121658
Remote Similarity	0.6322	NPC110741
Remote Similarity	0.6318	NPC23614
Remote Similarity	0.6318	NPC100079
Remote Similarity	0.6318	NPC204446
Remote Similarity	0.6316	NPC180504
Remote Similarity	0.6314	NPC96405
Remote Similarity	0.6314	NPC264176
Remote Similarity	0.6314	NPC171409
Remote Similarity	0.631	NPC135549
Remote Similarity	0.6308	NPC17305
Remote Similarity	0.6306	NPC476995
Remote Similarity	0.6306	NPC177056
Remote Similarity	0.6304	NPC170114
Remote Similarity	0.6302	NPC476999
Remote Similarity	0.6301	NPC251090

Drug Structure

NPD7706 OpenBabel08211712032D 45 48 0 0 1 0 0 0 0 0999 V2000 7.1449 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 0.2024 0.0000 C 0 0 0 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 5.4128 8.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 7.2024 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 -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 7.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 4.2024 0.0000 C 0 0 1 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 5.4128 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 6.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 1.2024 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 5.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 4.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 7.7024 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 -1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 5.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 4.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 6.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 4.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 4 37 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 26 2 0 0 0 0 8 10 1 0 0 0 0 8 22 2 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 29 1 0 0 0 0 14 38 1 0 0 0 0 15 22 1 0 0 0 0 16 24 2 0 0 0 0 16 27 1 0 0 0 0 17 25 1 0 0 0 0 17 34 1 0 0 0 0 18 28 2 0 0 0 0 18 38 1 0 0 0 0 19 30 1 0 0 0 0 19 37 1 0 0 0 0 20 42 1 0 0 0 0 21 3 1 6 0 0 0 21 26 1 0 0 0 0 21 39 1 0 0 0 0 23 28 1 0 0 0 0 24 32 1 0 0 0 0 25 15 1 1 0 0 0 25 35 1 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 33 1 0 0 0 0 28 36 1 0 0 0 0 29 42 1 0 0 0 0 30 34 2 3 0 0 0 30 40 1 0 0 0 0 31 36 2 0 0 0 0 31 38 1 0 0 0 0 32 35 2 3 0 0 0 32 41 1 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000124
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46898058
ChEBI
CAS Number

Drug Properties

Molecular Weight	591.26
ALogP	-0.2637
MLogP	3.88
XLogP	5.935
HDA	8
HBD	3
Rotatable Bonds	21
TPSA	115.18
RO5 Violation	2