NPASS drugs

Drug Information

Drug ID:	NPD7439
Drug Name:
Molecular Formula:	C30H32N6O2
Canonical SMILES:	CCCCc1nc2ccc(cc2c(=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(OC)(C)C
Standard InCHI:	InChI=1S/C30H32N6O2/c1-5-6-11-27-31-26-17-16-22(30(2,3)38-4)18-25(26)29(37)36(27)19-20-12-14-21(15-13-20)23-9-7-8-10-24(23)28-32-34-35-33-28/h7-10,12-18H,5-6,11,19H2,1-4H3,(H,32,33,34,35)
Standard InCHIKey:	XZCUIMYYMKTCBA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7439

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	409
0.1-0.2	1825
0.2-0.3	8652
0.3-0.4	9648
0.4-0.5	7730
0.5-0.6	2425
0.6-0.7	198
0.7-0.8	3
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	0.7087	NPC66777
Intermediate Similarity	0.7043	NPC157931
Intermediate Similarity	0.7013	NPC471762
Remote Similarity	0.6923	NPC243850
Remote Similarity	0.6827	NPC474041
Remote Similarity	0.6797	NPC220851
Remote Similarity	0.6776	NPC471196
Remote Similarity	0.6776	NPC471195
Remote Similarity	0.6771	NPC471155
Remote Similarity	0.6761	NPC473815
Remote Similarity	0.6752	NPC257851
Remote Similarity	0.6741	NPC270241
Remote Similarity	0.6731	NPC475607
Remote Similarity	0.6726	NPC471191
Remote Similarity	0.6726	NPC225400
Remote Similarity	0.6725	NPC471197
Remote Similarity	0.6712	NPC295548
Remote Similarity	0.6699	NPC474081
Remote Similarity	0.6696	NPC470786
Remote Similarity	0.6696	NPC472538
Remote Similarity	0.6696	NPC471198
Remote Similarity	0.6696	NPC248601
Remote Similarity	0.6683	NPC475594
Remote Similarity	0.6652	NPC15384
Remote Similarity	0.6652	NPC244425
Remote Similarity	0.6651	NPC198401
Remote Similarity	0.6634	NPC471130
Remote Similarity	0.6623	NPC153980
Remote Similarity	0.6623	NPC6865
Remote Similarity	0.662	NPC21429
Remote Similarity	0.6618	NPC88970
Remote Similarity	0.6593	NPC285192
Remote Similarity	0.6588	NPC475761
Remote Similarity	0.6579	NPC72956
Remote Similarity	0.656	NPC303374
Remote Similarity	0.6558	NPC160381
Remote Similarity	0.6537	NPC471192
Remote Similarity	0.6512	NPC49184
Remote Similarity	0.6495	NPC83214
Remote Similarity	0.6493	NPC84347
Remote Similarity	0.6478	NPC471194
Remote Similarity	0.6478	NPC471193
Remote Similarity	0.6471	NPC472539
Remote Similarity	0.6471	NPC472540
Remote Similarity	0.6471	NPC470787
Remote Similarity	0.6441	NPC472542
Remote Similarity	0.6441	NPC472541
Remote Similarity	0.644	NPC207428
Remote Similarity	0.6405	NPC329631
Remote Similarity	0.6404	NPC295021
Remote Similarity	0.6402	NPC74575
Remote Similarity	0.64	NPC471944
Remote Similarity	0.6398	NPC307640
Remote Similarity	0.6384	NPC106118
Remote Similarity	0.6364	NPC49547
Remote Similarity	0.6349	NPC116622
Remote Similarity	0.6341	NPC84317
Remote Similarity	0.634	NPC300299
Remote Similarity	0.6332	NPC16249
Remote Similarity	0.6326	NPC88110
Remote Similarity	0.6304	NPC100573
Remote Similarity	0.6304	NPC207873
Remote Similarity	0.6298	NPC313327
Remote Similarity	0.6295	NPC471199
Remote Similarity	0.6294	NPC207554
Remote Similarity	0.6287	NPC323969
Remote Similarity	0.6281	NPC308197
Remote Similarity	0.628	NPC154478
Remote Similarity	0.6275	NPC471583
Remote Similarity	0.6275	NPC471782
Remote Similarity	0.6269	NPC324445
Remote Similarity	0.6266	NPC478078
Remote Similarity	0.6263	NPC2823
Remote Similarity	0.6262	NPC56618
Remote Similarity	0.6261	NPC280799
Remote Similarity	0.6256	NPC150308
Remote Similarity	0.6255	NPC62995
Remote Similarity	0.625	NPC470020
Remote Similarity	0.625	NPC475685
Remote Similarity	0.625	NPC473449
Remote Similarity	0.6245	NPC39370
Remote Similarity	0.6235	NPC278540
Remote Similarity	0.6233	NPC473178
Remote Similarity	0.623	NPC473186
Remote Similarity	0.6224	NPC470018
Remote Similarity	0.622	NPC477549
Remote Similarity	0.621	NPC282103
Remote Similarity	0.621	NPC322621
Remote Similarity	0.6207	NPC242000
Remote Similarity	0.619	NPC189116
Remote Similarity	0.619	NPC308943
Remote Similarity	0.6186	NPC471743
Remote Similarity	0.6182	NPC135601
Remote Similarity	0.6182	NPC17273
Remote Similarity	0.6182	NPC141612
Remote Similarity	0.6179	NPC253675
Remote Similarity	0.6175	NPC208522
Remote Similarity	0.617	NPC31700
Remote Similarity	0.6167	NPC5374
Remote Similarity	0.6166	NPC270515
Remote Similarity	0.616	NPC72905
Remote Similarity	0.6148	NPC478083
Remote Similarity	0.6147	NPC45190
Remote Similarity	0.6147	NPC300156
Remote Similarity	0.6144	NPC55470
Remote Similarity	0.6143	NPC138370
Remote Similarity	0.6143	NPC92803
Remote Similarity	0.6136	NPC473189
Remote Similarity	0.6136	NPC133003
Remote Similarity	0.6133	NPC220151
Remote Similarity	0.6133	NPC19692
Remote Similarity	0.6129	NPC470022
Remote Similarity	0.6126	NPC18890
Remote Similarity	0.6126	NPC221873
Remote Similarity	0.6125	NPC198503
Remote Similarity	0.6121	NPC4687
Remote Similarity	0.6121	NPC249583
Remote Similarity	0.6121	NPC355
Remote Similarity	0.6117	NPC117032
Remote Similarity	0.6116	NPC245756
Remote Similarity	0.6113	NPC170751
Remote Similarity	0.6111	NPC471304
Remote Similarity	0.6111	NPC311451
Remote Similarity	0.6104	NPC132539
Remote Similarity	0.61	NPC477788
Remote Similarity	0.61	NPC210434
Remote Similarity	0.6094	NPC39679
Remote Similarity	0.6089	NPC473187
Remote Similarity	0.6087	NPC295898
Remote Similarity	0.6085	NPC299582
Remote Similarity	0.6083	NPC14325
Remote Similarity	0.6083	NPC28848
Remote Similarity	0.6081	NPC473177
Remote Similarity	0.6079	NPC470021
Remote Similarity	0.6076	NPC477979
Remote Similarity	0.6076	NPC4421
Remote Similarity	0.6071	NPC142385
Remote Similarity	0.6068	NPC284102
Remote Similarity	0.6067	NPC473089
Remote Similarity	0.6067	NPC75600
Remote Similarity	0.6067	NPC212768
Remote Similarity	0.6067	NPC6576
Remote Similarity	0.6067	NPC158020
Remote Similarity	0.6067	NPC473115
Remote Similarity	0.6066	NPC293458
Remote Similarity	0.6065	NPC470548
Remote Similarity	0.6063	NPC107836
Remote Similarity	0.6058	NPC114808
Remote Similarity	0.6057	NPC474688
Remote Similarity	0.6055	NPC67401
Remote Similarity	0.6054	NPC473666
Remote Similarity	0.6053	NPC474916
Remote Similarity	0.6053	NPC71124
Remote Similarity	0.605	NPC322064
Remote Similarity	0.6041	NPC194740
Remote Similarity	0.6041	NPC311906
Remote Similarity	0.6038	NPC138293
Remote Similarity	0.6038	NPC113056
Remote Similarity	0.6036	NPC311858
Remote Similarity	0.6035	NPC245916
Remote Similarity	0.6035	NPC472116
Remote Similarity	0.6034	NPC327592
Remote Similarity	0.6033	NPC144452
Remote Similarity	0.6027	NPC329858
Remote Similarity	0.6027	NPC314333
Remote Similarity	0.6027	NPC324091
Remote Similarity	0.6026	NPC32200
Remote Similarity	0.6026	NPC90185
Remote Similarity	0.6026	NPC470280
Remote Similarity	0.6019	NPC191310
Remote Similarity	0.6018	NPC258480
Remote Similarity	0.6017	NPC9894
Remote Similarity	0.6017	NPC87413
Remote Similarity	0.6017	NPC225279
Remote Similarity	0.6016	NPC24019
Remote Similarity	0.6016	NPC278525
Remote Similarity	0.6009	NPC313345
Remote Similarity	0.6009	NPC317373
Remote Similarity	0.6009	NPC315638
Remote Similarity	0.6009	NPC314855
Remote Similarity	0.6009	NPC313796
Remote Similarity	0.6008	NPC22481
Remote Similarity	0.6008	NPC322482
Remote Similarity	0.6008	NPC51388
Remote Similarity	0.6008	NPC244543
Remote Similarity	0.6008	NPC329982
Remote Similarity	0.6	NPC199851
Remote Similarity	0.6	NPC294909
Remote Similarity	0.6	NPC254240
Remote Similarity	0.6	NPC123241
Remote Similarity	0.6	NPC122968
Remote Similarity	0.6	NPC254798
Remote Similarity	0.6	NPC471943
Remote Similarity	0.6	NPC228377
Remote Similarity	0.6	NPC270301
Remote Similarity	0.6	NPC477787
Remote Similarity	0.6	NPC96321
Remote Similarity	0.6	NPC312870
Remote Similarity	0.6	NPC128265
Remote Similarity	0.6	NPC473041

Drug Structure

NPD7439 OpenBabel08211712022D 39 43 0 0 0 0 0 0 0 0999 V2000 -2.7475 6.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 -1.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6135 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 6.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 5.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 4.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 3.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 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 -1.8814 3.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 1.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 -1.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -1.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 23 2 0 0 0 0 10 24 2 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 26 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 21 23 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 31 1 0 0 0 0 27 31 2 0 0 0 0 27 36 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 36 1 0 0 0 0 29 37 2 0 0 0 0 30 38 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016149
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	508.26
ALogP	-0.9565
MLogP	3.88
XLogP	8.762
HDA	8
HBD	1
Rotatable Bonds	13
TPSA	96.36
RO5 Violation	1