NPASS drugs

Drug Information

Drug ID:	NPD7405
Drug Name:
Molecular Formula:	C30H27Cl2N5O4
Canonical SMILES:	OC(=NCC(=O)N(c1ccc(c(c1Cl)COc1cccc2c1nc(C)cc2)Cl)C)/C=C/c1ccc(nc1)N=C(O)C
Standard InCHI:	InChI=1S/C30H27Cl2N5O4/c1-18-7-10-21-5-4-6-25(30(21)35-18)41-17-22-23(31)11-12-24(29(22)32)37(3)28(40)16-34-27(39)14-9-20-8-13-26(33-15-20)36-19(2)38/h4-15H,16-17H2,1-3H3,(H,34,39)(H,33,36,38)/b14-9+
Standard InCHIKey:	XCKWRUGRUFVXGC-NTEUORMPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7405

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	506
0.1-0.2	4021
0.2-0.3	9050
0.3-0.4	11055
0.4-0.5	3995
0.5-0.6	1826
0.6-0.7	424
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	0.739	NPC471614
Intermediate Similarity	0.7253	NPC475774
Intermediate Similarity	0.7198	NPC56271
Intermediate Similarity	0.7154	NPC132631
Intermediate Similarity	0.7154	NPC103687
Intermediate Similarity	0.7076	NPC264166
Intermediate Similarity	0.7076	NPC274291
Intermediate Similarity	0.7076	NPC47059
Intermediate Similarity	0.7076	NPC118832
Intermediate Similarity	0.7076	NPC165349
Intermediate Similarity	0.7076	NPC329708
Intermediate Similarity	0.7059	NPC287208
Intermediate Similarity	0.7012	NPC469554
Remote Similarity	0.6984	NPC141053
Remote Similarity	0.6983	NPC476287
Remote Similarity	0.6962	NPC26543
Remote Similarity	0.6944	NPC101543
Remote Similarity	0.6939	NPC197141
Remote Similarity	0.6911	NPC17565
Remote Similarity	0.6891	NPC245816
Remote Similarity	0.6891	NPC476138
Remote Similarity	0.6875	NPC30540
Remote Similarity	0.6873	NPC472434
Remote Similarity	0.6872	NPC26679
Remote Similarity	0.6867	NPC65277
Remote Similarity	0.6851	NPC267928
Remote Similarity	0.6846	NPC82548
Remote Similarity	0.682	NPC161801
Remote Similarity	0.6795	NPC72905
Remote Similarity	0.679	NPC290689
Remote Similarity	0.6789	NPC8022
Remote Similarity	0.6789	NPC470799
Remote Similarity	0.6786	NPC186351
Remote Similarity	0.6762	NPC242923
Remote Similarity	0.676	NPC216612
Remote Similarity	0.6759	NPC314954
Remote Similarity	0.6749	NPC185782
Remote Similarity	0.6742	NPC137353
Remote Similarity	0.6729	NPC472435
Remote Similarity	0.6723	NPC476578
Remote Similarity	0.6723	NPC4071
Remote Similarity	0.6723	NPC476582
Remote Similarity	0.6712	NPC118511
Remote Similarity	0.6708	NPC477111
Remote Similarity	0.6707	NPC308906
Remote Similarity	0.6705	NPC472066
Remote Similarity	0.6705	NPC472031
Remote Similarity	0.6705	NPC472067
Remote Similarity	0.6695	NPC19872
Remote Similarity	0.6692	NPC472068
Remote Similarity	0.6681	NPC239954
Remote Similarity	0.668	NPC132642
Remote Similarity	0.6667	NPC112206
Remote Similarity	0.6667	NPC470586
Remote Similarity	0.6667	NPC314940
Remote Similarity	0.6667	NPC202605
Remote Similarity	0.6667	NPC473764
Remote Similarity	0.6654	NPC257851
Remote Similarity	0.6654	NPC329631
Remote Similarity	0.6654	NPC472436
Remote Similarity	0.6653	NPC36229
Remote Similarity	0.6653	NPC476581
Remote Similarity	0.6653	NPC16452
Remote Similarity	0.6653	NPC198673
Remote Similarity	0.6652	NPC219963
Remote Similarity	0.6642	NPC53534
Remote Similarity	0.6641	NPC285343
Remote Similarity	0.6641	NPC142385
Remote Similarity	0.664	NPC213530
Remote Similarity	0.664	NPC193267
Remote Similarity	0.6626	NPC472111
Remote Similarity	0.6618	NPC152620
Remote Similarity	0.6616	NPC208522
Remote Similarity	0.6616	NPC228206
Remote Similarity	0.6612	NPC174758
Remote Similarity	0.6612	NPC174672
Remote Similarity	0.6611	NPC168911
Remote Similarity	0.66	NPC173080
Remote Similarity	0.6599	NPC94157
Remote Similarity	0.6589	NPC220852
Remote Similarity	0.6582	NPC226202
Remote Similarity	0.658	NPC266551
Remote Similarity	0.658	NPC161887
Remote Similarity	0.6575	NPC9482
Remote Similarity	0.6567	NPC42591
Remote Similarity	0.6567	NPC20249
Remote Similarity	0.6565	NPC99891
Remote Similarity	0.6564	NPC252590
Remote Similarity	0.6559	NPC208284
Remote Similarity	0.6557	NPC477113
Remote Similarity	0.6556	NPC315957
Remote Similarity	0.655	NPC49547
Remote Similarity	0.6549	NPC470018
Remote Similarity	0.6542	NPC212213
Remote Similarity	0.654	NPC133140
Remote Similarity	0.654	NPC195268
Remote Similarity	0.6538	NPC295228
Remote Similarity	0.6531	NPC478006
Remote Similarity	0.6531	NPC313189
Remote Similarity	0.6529	NPC31930
Remote Similarity	0.6525	NPC180504
Remote Similarity	0.6523	NPC74575
Remote Similarity	0.652	NPC477110
Remote Similarity	0.6518	NPC123976
Remote Similarity	0.6518	NPC167860
Remote Similarity	0.6518	NPC5145
Remote Similarity	0.6515	NPC476167
Remote Similarity	0.6515	NPC287437
Remote Similarity	0.6513	NPC28945
Remote Similarity	0.6508	NPC313804
Remote Similarity	0.6508	NPC315804
Remote Similarity	0.6506	NPC162530
Remote Similarity	0.6504	NPC471891
Remote Similarity	0.6502	NPC211813
Remote Similarity	0.6494	NPC473513
Remote Similarity	0.6488	NPC176538
Remote Similarity	0.6486	NPC478009
Remote Similarity	0.6486	NPC478010
Remote Similarity	0.6483	NPC116701
Remote Similarity	0.6478	NPC469589
Remote Similarity	0.6473	NPC192315
Remote Similarity	0.6466	NPC202768
Remote Similarity	0.6466	NPC53069
Remote Similarity	0.6466	NPC296482
Remote Similarity	0.6462	NPC96584
Remote Similarity	0.6462	NPC255800
Remote Similarity	0.6459	NPC473185
Remote Similarity	0.6454	NPC274982
Remote Similarity	0.6453	NPC75179
Remote Similarity	0.6449	NPC315467
Remote Similarity	0.6449	NPC285558
Remote Similarity	0.6448	NPC201508
Remote Similarity	0.6448	NPC300114
Remote Similarity	0.6444	NPC307963
Remote Similarity	0.6443	NPC292958
Remote Similarity	0.644	NPC271215
Remote Similarity	0.644	NPC149471
Remote Similarity	0.644	NPC151781
Remote Similarity	0.644	NPC316181
Remote Similarity	0.644	NPC74562
Remote Similarity	0.6423	NPC470164
Remote Similarity	0.6423	NPC323345
Remote Similarity	0.642	NPC319232
Remote Similarity	0.642	NPC24370
Remote Similarity	0.6419	NPC121658
Remote Similarity	0.6419	NPC14651
Remote Similarity	0.6414	NPC110741
Remote Similarity	0.6412	NPC470017
Remote Similarity	0.6407	NPC150048
Remote Similarity	0.6407	NPC203754
Remote Similarity	0.6406	NPC322482
Remote Similarity	0.6406	NPC130570
Remote Similarity	0.6403	NPC204446
Remote Similarity	0.64	NPC472098
Remote Similarity	0.6398	NPC323198
Remote Similarity	0.6397	NPC193238
Remote Similarity	0.6397	NPC135549
Remote Similarity	0.6395	NPC157931
Remote Similarity	0.6391	NPC316224
Remote Similarity	0.6389	NPC288349
Remote Similarity	0.6388	NPC470022
Remote Similarity	0.6388	NPC177056
Remote Similarity	0.6386	NPC470020
Remote Similarity	0.6386	NPC199667
Remote Similarity	0.6386	NPC188420
Remote Similarity	0.6385	NPC476451
Remote Similarity	0.6385	NPC475253
Remote Similarity	0.6384	NPC314882
Remote Similarity	0.6382	NPC475070
Remote Similarity	0.6382	NPC470500
Remote Similarity	0.6377	NPC148889
Remote Similarity	0.6376	NPC476518
Remote Similarity	0.6375	NPC266931
Remote Similarity	0.6368	NPC118776
Remote Similarity	0.6364	NPC304926
Remote Similarity	0.6364	NPC474183
Remote Similarity	0.6364	NPC312872
Remote Similarity	0.6364	NPC476041
Remote Similarity	0.636	NPC92111
Remote Similarity	0.636	NPC473186
Remote Similarity	0.636	NPC196718
Remote Similarity	0.6353	NPC128115
Remote Similarity	0.6352	NPC234197
Remote Similarity	0.635	NPC477549
Remote Similarity	0.6346	NPC326363
Remote Similarity	0.6345	NPC473181
Remote Similarity	0.6341	NPC223427
Remote Similarity	0.6339	NPC23614
Remote Similarity	0.6339	NPC100079
Remote Similarity	0.6339	NPC314270
Remote Similarity	0.6336	NPC323752
Remote Similarity	0.6335	NPC96405
Remote Similarity	0.6335	NPC171409
Remote Similarity	0.6335	NPC473180
Remote Similarity	0.6326	NPC184680
Remote Similarity	0.6322	NPC251090
Remote Similarity	0.6322	NPC477112
Remote Similarity	0.6318	NPC132385
Remote Similarity	0.6318	NPC76748
Remote Similarity	0.6318	NPC473449

Drug Structure

NPD7405 OpenBabel08211712022D 43 46 0 0 0 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -4.0000 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 -2.5981 1.5000 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 -1.7321 2.0000 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 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 0.0000 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 2.5981 3.5000 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 7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -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 0.8660 1.5000 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 9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 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 8.6603 -4.0000 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 9.5263 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 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 10.3923 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 37 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 21 1 0 0 0 0 6 25 2 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 8 13 2 0 0 0 0 8 20 1 0 0 0 0 9 14 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 20 2 0 0 0 0 15 33 1 0 0 0 0 16 28 1 0 0 0 0 16 34 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 18 35 2 0 0 0 0 19 36 2 3 0 0 0 19 38 1 0 0 0 0 21 30 2 0 0 0 0 22 23 2 0 0 0 0 22 29 1 0 0 0 0 23 31 1 0 0 0 0 24 29 2 0 0 0 0 24 37 1 0 0 0 0 25 30 1 0 0 0 0 25 41 1 0 0 0 0 26 33 2 0 0 0 0 26 36 1 0 0 0 0 27 34 2 3 0 0 0 27 39 1 0 0 0 0 28 37 1 0 0 0 0 28 40 2 0 0 0 0 29 32 1 0 0 0 0 30 35 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC009756
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311108
ChEBI
CAS Number

Drug Properties

Molecular Weight	591.14
ALogP	1.2591
MLogP	3.55
XLogP	5.301
HDA	8
HBD	2
Rotatable Bonds	17
TPSA	120.5
RO5 Violation	1