NPASS drugs

Drug Information

Drug ID:	NPD7785
Drug Name:
Molecular Formula:	C33H36N4O3
Canonical SMILES:	Nc1cccc(c1)CN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)Cc1cccc(c1)N)Cc1ccccc1)O
Standard InCHI:	InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
Standard InCHIKey:	KYRSNWPSSXSNEP-ZRTHHSRSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7785

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	145
0.1-0.2	916
0.2-0.3	5177
0.3-0.4	14585
0.4-0.5	7676
0.5-0.6	2201
0.6-0.7	184
0.7-0.8	6
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	0.7168	NPC256288
Intermediate Similarity	0.7126	NPC2933
Intermediate Similarity	0.7102	NPC229484
Intermediate Similarity	0.7086	NPC259626
Intermediate Similarity	0.7062	NPC292675
Intermediate Similarity	0.7045	NPC473615
Remote Similarity	0.6852	NPC109787
Remote Similarity	0.679	NPC212799
Remote Similarity	0.679	NPC254798
Remote Similarity	0.6703	NPC276430
Remote Similarity	0.669	NPC101139
Remote Similarity	0.6605	NPC311330
Remote Similarity	0.6558	NPC101372
Remote Similarity	0.6534	NPC475097
Remote Similarity	0.6524	NPC264589
Remote Similarity	0.6519	NPC307396
Remote Similarity	0.6491	NPC309531
Remote Similarity	0.6491	NPC68650
Remote Similarity	0.6491	NPC472102
Remote Similarity	0.6453	NPC191863
Remote Similarity	0.6453	NPC133470
Remote Similarity	0.6453	NPC289776
Remote Similarity	0.6412	NPC94167
Remote Similarity	0.6412	NPC172937
Remote Similarity	0.6409	NPC477159
Remote Similarity	0.6402	NPC472103
Remote Similarity	0.6358	NPC85651
Remote Similarity	0.6346	NPC111428
Remote Similarity	0.634	NPC477173
Remote Similarity	0.6333	NPC475094
Remote Similarity	0.6322	NPC138293
Remote Similarity	0.6322	NPC113056
Remote Similarity	0.6319	NPC186284
Remote Similarity	0.6319	NPC22082
Remote Similarity	0.6316	NPC477157
Remote Similarity	0.6316	NPC477156
Remote Similarity	0.6316	NPC314192
Remote Similarity	0.6308	NPC470488
Remote Similarity	0.6301	NPC73644
Remote Similarity	0.6292	NPC285622
Remote Similarity	0.6292	NPC473743
Remote Similarity	0.6292	NPC242269
Remote Similarity	0.6286	NPC472106
Remote Similarity	0.6276	NPC65855
Remote Similarity	0.6276	NPC292758
Remote Similarity	0.6272	NPC475763
Remote Similarity	0.6264	NPC472117
Remote Similarity	0.6264	NPC472120
Remote Similarity	0.6264	NPC472101
Remote Similarity	0.6258	NPC243162
Remote Similarity	0.6243	NPC471122
Remote Similarity	0.6237	NPC284706
Remote Similarity	0.6236	NPC355
Remote Similarity	0.6234	NPC283130
Remote Similarity	0.6234	NPC46427
Remote Similarity	0.6234	NPC328683
Remote Similarity	0.6229	NPC189116
Remote Similarity	0.6228	NPC472100
Remote Similarity	0.6225	NPC470546
Remote Similarity	0.6218	NPC136453
Remote Similarity	0.6218	NPC252794
Remote Similarity	0.6213	NPC318086
Remote Similarity	0.6209	NPC11149
Remote Similarity	0.6209	NPC71684
Remote Similarity	0.6201	NPC473880
Remote Similarity	0.62	NPC470544
Remote Similarity	0.6193	NPC475259
Remote Similarity	0.6193	NPC470491
Remote Similarity	0.6193	NPC471945
Remote Similarity	0.6193	NPC471950
Remote Similarity	0.6193	NPC471124
Remote Similarity	0.6185	NPC104345
Remote Similarity	0.6183	NPC285841
Remote Similarity	0.6178	NPC89923
Remote Similarity	0.6178	NPC71933
Remote Similarity	0.6178	NPC319766
Remote Similarity	0.6178	NPC239990
Remote Similarity	0.6178	NPC105114
Remote Similarity	0.6178	NPC152850
Remote Similarity	0.6176	NPC66936
Remote Similarity	0.6169	NPC252878
Remote Similarity	0.6168	NPC116519
Remote Similarity	0.6167	NPC189812
Remote Similarity	0.6167	NPC329688
Remote Similarity	0.6162	NPC471951
Remote Similarity	0.6162	NPC471946
Remote Similarity	0.6159	NPC470545
Remote Similarity	0.6158	NPC300631
Remote Similarity	0.6154	NPC477179
Remote Similarity	0.6149	NPC276085
Remote Similarity	0.6145	NPC315266
Remote Similarity	0.6145	NPC314287
Remote Similarity	0.6144	NPC326232
Remote Similarity	0.6139	NPC259098
Remote Similarity	0.6139	NPC473322
Remote Similarity	0.6139	NPC40488
Remote Similarity	0.6139	NPC197680
Remote Similarity	0.6136	NPC139506
Remote Similarity	0.6136	NPC292143
Remote Similarity	0.6135	NPC287358
Remote Similarity	0.6135	NPC77992
Remote Similarity	0.6129	NPC35996
Remote Similarity	0.6127	NPC36836
Remote Similarity	0.6127	NPC29285
Remote Similarity	0.6127	NPC63370
Remote Similarity	0.6127	NPC291610
Remote Similarity	0.6125	NPC476687
Remote Similarity	0.6125	NPC476685
Remote Similarity	0.6125	NPC476689
Remote Similarity	0.6124	NPC473484
Remote Similarity	0.6122	NPC254850
Remote Similarity	0.6122	NPC477178
Remote Similarity	0.6122	NPC477180
Remote Similarity	0.6122	NPC477181
Remote Similarity	0.6121	NPC316202
Remote Similarity	0.6092	NPC24617
Remote Similarity	0.6092	NPC222029
Remote Similarity	0.6091	NPC470490
Remote Similarity	0.6091	NPC477174
Remote Similarity	0.6082	NPC122590
Remote Similarity	0.608	NPC286871
Remote Similarity	0.608	NPC176983
Remote Similarity	0.6077	NPC470548
Remote Similarity	0.6075	NPC52262
Remote Similarity	0.6074	NPC127741
Remote Similarity	0.6073	NPC221687
Remote Similarity	0.6066	NPC133261
Remote Similarity	0.6062	NPC255447
Remote Similarity	0.6062	NPC157311
Remote Similarity	0.6059	NPC7817
Remote Similarity	0.6059	NPC475168
Remote Similarity	0.6057	NPC471527
Remote Similarity	0.6057	NPC114806
Remote Similarity	0.6053	NPC313449
Remote Similarity	0.605	NPC191817
Remote Similarity	0.605	NPC475359
Remote Similarity	0.6049	NPC313352
Remote Similarity	0.6044	NPC471743
Remote Similarity	0.6044	NPC129624
Remote Similarity	0.6042	NPC194390
Remote Similarity	0.6042	NPC97100
Remote Similarity	0.6042	NPC473375
Remote Similarity	0.6042	NPC113326
Remote Similarity	0.6042	NPC224610
Remote Similarity	0.6042	NPC88267
Remote Similarity	0.6041	NPC470489
Remote Similarity	0.6041	NPC473422
Remote Similarity	0.6039	NPC316582
Remote Similarity	0.6039	NPC476990
Remote Similarity	0.6032	NPC471196
Remote Similarity	0.6032	NPC313293
Remote Similarity	0.6032	NPC128582
Remote Similarity	0.6032	NPC471195
Remote Similarity	0.6027	NPC434
Remote Similarity	0.6027	NPC79618
Remote Similarity	0.6025	NPC8761
Remote Similarity	0.6025	NPC44805
Remote Similarity	0.6023	NPC320064
Remote Similarity	0.6022	NPC214626
Remote Similarity	0.6022	NPC139085
Remote Similarity	0.6022	NPC251212
Remote Similarity	0.602	NPC311357
Remote Similarity	0.6013	NPC314992
Remote Similarity	0.6012	NPC9687
Remote Similarity	0.6012	NPC474855
Remote Similarity	0.6012	NPC475598
Remote Similarity	0.6012	NPC273907
Remote Similarity	0.6012	NPC475318
Remote Similarity	0.6012	NPC293377
Remote Similarity	0.6012	NPC151706
Remote Similarity	0.6012	NPC76785
Remote Similarity	0.6012	NPC49577
Remote Similarity	0.6012	NPC260045
Remote Similarity	0.6012	NPC79465
Remote Similarity	0.6012	NPC118099
Remote Similarity	0.6012	NPC474787
Remote Similarity	0.6012	NPC474811
Remote Similarity	0.6012	NPC90194
Remote Similarity	0.6012	NPC476102
Remote Similarity	0.6011	NPC475420
Remote Similarity	0.6	NPC243716
Remote Similarity	0.6	NPC62104
Remote Similarity	0.6	NPC202521
Remote Similarity	0.6	NPC475915
Remote Similarity	0.6	NPC476259
Remote Similarity	0.6	NPC276949
Remote Similarity	0.6	NPC1390
Remote Similarity	0.6	NPC472118
Remote Similarity	0.6	NPC35850
Remote Similarity	0.6	NPC226662
Remote Similarity	0.5989	NPC99632
Remote Similarity	0.5989	NPC476095
Remote Similarity	0.5989	NPC282339
Remote Similarity	0.5988	NPC287401
Remote Similarity	0.5987	NPC222466
Remote Similarity	0.5987	NPC2265
Remote Similarity	0.5987	NPC22746
Remote Similarity	0.598	NPC323927
Remote Similarity	0.5979	NPC477998
Remote Similarity	0.5978	NPC119652

Drug Structure

NPD7785 OpenBabel08211712032D 46 50 0 0 1 0 0 0 0 0999 V2000 0.7561 5.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 4.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2411 5.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3264 -0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 1.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4337 0.3877 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 0.6266 3.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 4.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 -0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 1.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7535 1.1208 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 -4.1389 -0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -0.0573 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 -0.9339 3.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 1.6313 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 -0.3706 3.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 0.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7786 0.8983 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 -3.1640 -0.7903 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 -0.5000 2.1906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9010 0.4339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 2.1906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1235 1.4088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9010 0.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8693 -1.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 1.4088 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 0.9339 3.0916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 1.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6828 -0.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 -2.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 -1.9684 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 0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 3.1663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 2.5869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 9 23 2 0 0 0 0 10 23 1 0 0 0 0 11 24 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 2 0 0 0 0 16 28 2 0 0 0 0 17 25 2 0 0 0 0 17 27 1 0 0 0 0 18 26 2 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 36 1 0 0 0 0 22 26 1 0 0 0 0 22 37 1 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 29 19 1 6 0 0 0 29 31 1 0 0 0 0 29 36 1 0 0 0 0 30 20 1 1 0 0 0 30 32 1 0 0 0 0 30 37 1 0 0 0 0 31 32 1 0 0 0 0 31 38 1 6 0 0 0 32 39 1 1 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 33 40 2 0 0 0 0 34 41 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 35 44 1 0 0 0 0 38 45 1 0 0 0 0 39 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002988
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	536.28
ALogP	-3.1017
MLogP	4.32
XLogP	8.449
HDA	7
HBD	4
Rotatable Bonds	12
TPSA	116.05
RO5 Violation	1