NPASS drugs

Drug Information

Drug ID:	NPD7766
Drug Name:	Tg100-801
Molecular Formula:	C33H30ClN5O3
Canonical SMILES:	Clc1ccc(cc1c1cc(C)c2c(c1)nnc(n2)Nc1ccc(cc1)OCCN1CCCC1)OC(=O)c1ccccc1
Standard InCHI:	InChI=1S/C33H30ClN5O3/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38)
Standard InCHIKey:	JMGXJHWTVBGOKG-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7766

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	545
0.1-0.2	3397
0.2-0.3	9562
0.3-0.4	8786
0.4-0.5	6589
0.5-0.6	1704
0.6-0.7	306
0.7-0.8	1
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	0.705	NPC187145
Remote Similarity	0.6988	NPC280799
Remote Similarity	0.6985	NPC157931
Remote Similarity	0.6943	NPC473186
Remote Similarity	0.692	NPC257851
Remote Similarity	0.6891	NPC39370
Remote Similarity	0.6885	NPC472099
Remote Similarity	0.6838	NPC300156
Remote Similarity	0.6812	NPC56271
Remote Similarity	0.6791	NPC329631
Remote Similarity	0.679	NPC471614
Remote Similarity	0.6779	NPC474688
Remote Similarity	0.6714	NPC478083
Remote Similarity	0.6706	NPC45190
Remote Similarity	0.6705	NPC144452
Remote Similarity	0.6703	NPC477066
Remote Similarity	0.6679	NPC96321
Remote Similarity	0.6679	NPC478081
Remote Similarity	0.6667	NPC74619
Remote Similarity	0.6654	NPC39500
Remote Similarity	0.6643	NPC227824
Remote Similarity	0.6642	NPC471762
Remote Similarity	0.663	NPC49547
Remote Similarity	0.663	NPC208522
Remote Similarity	0.663	NPC228206
Remote Similarity	0.6629	NPC225279
Remote Similarity	0.6618	NPC478082
Remote Similarity	0.6618	NPC171393
Remote Similarity	0.6618	NPC295452
Remote Similarity	0.6618	NPC477067
Remote Similarity	0.6603	NPC62995
Remote Similarity	0.6602	NPC471304
Remote Similarity	0.659	NPC9482
Remote Similarity	0.6583	NPC17437
Remote Similarity	0.6582	NPC475844
Remote Similarity	0.658	NPC274640
Remote Similarity	0.6577	NPC187501
Remote Similarity	0.6567	NPC470018
Remote Similarity	0.6566	NPC323969
Remote Similarity	0.6558	NPC473540
Remote Similarity	0.6553	NPC184408
Remote Similarity	0.6552	NPC472098
Remote Similarity	0.655	NPC243850
Remote Similarity	0.6543	NPC74575
Remote Similarity	0.6526	NPC191489
Remote Similarity	0.6525	NPC329982
Remote Similarity	0.6519	NPC66777
Remote Similarity	0.6509	NPC30540
Remote Similarity	0.6502	NPC116701
Remote Similarity	0.6502	NPC478080
Remote Similarity	0.6502	NPC303374
Remote Similarity	0.6489	NPC94157
Remote Similarity	0.6486	NPC4687
Remote Similarity	0.6484	NPC180504
Remote Similarity	0.6481	NPC478078
Remote Similarity	0.6477	NPC152768
Remote Similarity	0.6477	NPC148183
Remote Similarity	0.6473	NPC6786
Remote Similarity	0.6471	NPC260434
Remote Similarity	0.6464	NPC476287
Remote Similarity	0.6447	NPC475720
Remote Similarity	0.6447	NPC474192
Remote Similarity	0.6439	NPC477979
Remote Similarity	0.6436	NPC88923
Remote Similarity	0.6436	NPC315634
Remote Similarity	0.6436	NPC100734
Remote Similarity	0.6429	NPC46561
Remote Similarity	0.6421	NPC53534
Remote Similarity	0.6418	NPC198503
Remote Similarity	0.6416	NPC142385
Remote Similarity	0.641	NPC474701
Remote Similarity	0.641	NPC475253
Remote Similarity	0.6404	NPC208084
Remote Similarity	0.6403	NPC148889
Remote Similarity	0.6398	NPC476465
Remote Similarity	0.6397	NPC311906
Remote Similarity	0.6388	NPC87413
Remote Similarity	0.6388	NPC208284
Remote Similarity	0.6381	NPC132642
Remote Similarity	0.6376	NPC284685
Remote Similarity	0.6371	NPC223427
Remote Similarity	0.637	NPC51388
Remote Similarity	0.637	NPC475666
Remote Similarity	0.6367	NPC473041
Remote Similarity	0.6364	NPC45048
Remote Similarity	0.6364	NPC323198
Remote Similarity	0.636	NPC249583
Remote Similarity	0.636	NPC321428
Remote Similarity	0.635	NPC199667
Remote Similarity	0.635	NPC470020
Remote Similarity	0.6347	NPC21638
Remote Similarity	0.6345	NPC152620
Remote Similarity	0.6345	NPC132385
Remote Similarity	0.6338	NPC473800
Remote Similarity	0.6336	NPC82548
Remote Similarity	0.6335	NPC81939
Remote Similarity	0.6331	NPC101350
Remote Similarity	0.633	NPC169402
Remote Similarity	0.633	NPC279589
Remote Similarity	0.6326	NPC9894
Remote Similarity	0.6324	NPC227908
Remote Similarity	0.6321	NPC72905
Remote Similarity	0.6316	NPC116238
Remote Similarity	0.6316	NPC118228
Remote Similarity	0.6312	NPC473181
Remote Similarity	0.6308	NPC475816
Remote Similarity	0.6303	NPC165964
Remote Similarity	0.6302	NPC118940
Remote Similarity	0.6302	NPC473180
Remote Similarity	0.6298	NPC193238
Remote Similarity	0.6295	NPC235685
Remote Similarity	0.6292	NPC469928
Remote Similarity	0.6291	NPC472842
Remote Similarity	0.6288	NPC123839
Remote Similarity	0.628	NPC478009
Remote Similarity	0.628	NPC478010
Remote Similarity	0.6277	NPC252251
Remote Similarity	0.6275	NPC475190
Remote Similarity	0.6269	NPC312645
Remote Similarity	0.6268	NPC270515
Remote Similarity	0.6263	NPC478006
Remote Similarity	0.6263	NPC124300
Remote Similarity	0.6259	NPC470017
Remote Similarity	0.6259	NPC86078
Remote Similarity	0.6259	NPC473187
Remote Similarity	0.6255	NPC176538
Remote Similarity	0.6255	NPC329793
Remote Similarity	0.6254	NPC310618
Remote Similarity	0.625	NPC122436
Remote Similarity	0.625	NPC201697
Remote Similarity	0.6245	NPC162484
Remote Similarity	0.6241	NPC308137
Remote Similarity	0.6241	NPC310211
Remote Similarity	0.6241	NPC264176
Remote Similarity	0.6241	NPC291609
Remote Similarity	0.6241	NPC89549
Remote Similarity	0.6237	NPC15801
Remote Similarity	0.6237	NPC470022
Remote Similarity	0.6236	NPC60621
Remote Similarity	0.6232	NPC477531
Remote Similarity	0.6231	NPC470586
Remote Similarity	0.6227	NPC179287
Remote Similarity	0.6224	NPC137353
Remote Similarity	0.6224	NPC67401
Remote Similarity	0.6223	NPC182222
Remote Similarity	0.6221	NPC132539
Remote Similarity	0.622	NPC471593
Remote Similarity	0.6213	NPC216612
Remote Similarity	0.6212	NPC39679
Remote Similarity	0.6212	NPC266249
Remote Similarity	0.6212	NPC287208
Remote Similarity	0.6209	NPC469554
Remote Similarity	0.6199	NPC1203
Remote Similarity	0.6199	NPC150239
Remote Similarity	0.6199	NPC477533
Remote Similarity	0.6199	NPC174760
Remote Similarity	0.6196	NPC209174
Remote Similarity	0.6189	NPC472067
Remote Similarity	0.6189	NPC472066
Remote Similarity	0.6189	NPC472031
Remote Similarity	0.6189	NPC26543
Remote Similarity	0.6187	NPC195788
Remote Similarity	0.6187	NPC237901
Remote Similarity	0.6183	NPC476098
Remote Similarity	0.6182	NPC473185
Remote Similarity	0.6175	NPC472068
Remote Similarity	0.6174	NPC471303
Remote Similarity	0.6173	NPC315062
Remote Similarity	0.6172	NPC258048
Remote Similarity	0.6166	NPC160381
Remote Similarity	0.6159	NPC314954
Remote Similarity	0.6157	NPC478074
Remote Similarity	0.6157	NPC151781
Remote Similarity	0.6157	NPC316181
Remote Similarity	0.6157	NPC74562
Remote Similarity	0.6157	NPC89508
Remote Similarity	0.6151	NPC101543
Remote Similarity	0.6148	NPC293151
Remote Similarity	0.6142	NPC294375
Remote Similarity	0.614	NPC469734
Remote Similarity	0.6138	NPC472589
Remote Similarity	0.6137	NPC472844
Remote Similarity	0.6136	NPC315467
Remote Similarity	0.6136	NPC472111
Remote Similarity	0.6134	NPC16066
Remote Similarity	0.6132	NPC51854
Remote Similarity	0.613	NPC315957
Remote Similarity	0.613	NPC19872
Remote Similarity	0.6129	NPC141053
Remote Similarity	0.6125	NPC472588
Remote Similarity	0.6125	NPC247803
Remote Similarity	0.6123	NPC192712
Remote Similarity	0.6122	NPC476138
Remote Similarity	0.6122	NPC245816
Remote Similarity	0.6121	NPC472061
Remote Similarity	0.6119	NPC218388
Remote Similarity	0.6119	NPC26679
Remote Similarity	0.6119	NPC48353
Remote Similarity	0.6119	NPC107836
Remote Similarity	0.6118	NPC242928

Drug Structure

NPD7766 OpenBabel08211712032D 43 48 0 0 0 0 0 0 0 0999 V2000 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3769 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8769 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 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 -3.4641 0.0000 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 -4.3301 -0.5000 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 3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 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 -3.5000 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 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 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 -3.0000 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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 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 2.5981 -4.5000 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 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 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 1.7321 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -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 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 23 2 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 25 2 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 26 2 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 29 1 0 0 0 0 15 39 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 24 2 0 0 0 0 20 30 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 28 1 0 0 0 0 25 35 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 29 2 0 0 0 0 29 34 1 0 0 0 0 30 31 2 0 0 0 0 30 37 1 0 0 0 0 31 36 1 0 0 0 0 32 40 2 0 0 0 0 32 42 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 33 38 1 0 0 0 0 35 43 1 0 0 0 0 37 38 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011665
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11973736
ChEBI
CAS Number

Drug Properties

Molecular Weight	579.20
ALogP	0.2043
MLogP	4.1
XLogP	8.602
HDA	6
HBD	1
Rotatable Bonds	12
TPSA	89.47
RO5 Violation	1