NPASS drugs

Drug Information

Drug ID:	NPD7072
Drug Name:	Motolimod
Molecular Formula:	C28H34N4O2
Canonical SMILES:	CCCN(C(=O)C1=Cc2ccc(cc2NC(=N)C1)c1ccc(cc1)C(=O)N1CCCC1)CCC
Standard InCHI:	InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30)
Standard InCHIKey:	QSPOQCXMGPDIHI-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7072

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	303
0.1-0.2	1910
0.2-0.3	9785
0.3-0.4	12843
0.4-0.5	3614
0.5-0.6	1961
0.6-0.7	436
0.7-0.8	38
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	0.7697	NPC300299
Intermediate Similarity	0.7616	NPC207428
Intermediate Similarity	0.7516	NPC162417
Intermediate Similarity	0.7516	NPC316104
Intermediate Similarity	0.75	NPC207554
Intermediate Similarity	0.7485	NPC295021
Intermediate Similarity	0.7452	NPC2823
Intermediate Similarity	0.7436	NPC83214
Intermediate Similarity	0.7368	NPC355
Intermediate Similarity	0.7317	NPC117032
Intermediate Similarity	0.7288	NPC21429
Intermediate Similarity	0.7233	NPC471164
Intermediate Similarity	0.7205	NPC136002
Intermediate Similarity	0.72	NPC254698
Intermediate Similarity	0.719	NPC209389
Intermediate Similarity	0.7152	NPC122553
Intermediate Similarity	0.7135	NPC470205
Intermediate Similarity	0.7117	NPC324445
Intermediate Similarity	0.7083	NPC84317
Intermediate Similarity	0.7067	NPC103292
Intermediate Similarity	0.7056	NPC133003
Intermediate Similarity	0.7047	NPC226143
Intermediate Similarity	0.7035	NPC471130
Intermediate Similarity	0.703	NPC109787
Intermediate Similarity	0.7022	NPC88110
Intermediate Similarity	0.7019	NPC471574
Intermediate Similarity	0.7018	NPC88970
Intermediate Similarity	0.7017	NPC135601
Intermediate Similarity	0.7017	NPC141612
Intermediate Similarity	0.7017	NPC17273
Intermediate Similarity	0.7	NPC154478
Intermediate Similarity	0.7	NPC112373
Intermediate Similarity	0.7	NPC258531
Intermediate Similarity	0.7	NPC279385
Intermediate Similarity	0.7	NPC276085
Intermediate Similarity	0.7	NPC161956
Intermediate Similarity	0.7	NPC469560
Intermediate Similarity	0.7	NPC179605
Remote Similarity	0.6968	NPC106118
Remote Similarity	0.6957	NPC315051
Remote Similarity	0.6954	NPC257490
Remote Similarity	0.6949	NPC475607
Remote Similarity	0.6943	NPC40364
Remote Similarity	0.6933	NPC291962
Remote Similarity	0.6933	NPC177684
Remote Similarity	0.6923	NPC472245
Remote Similarity	0.691	NPC474081
Remote Similarity	0.6908	NPC268534
Remote Similarity	0.6906	NPC477003
Remote Similarity	0.6893	NPC475594
Remote Similarity	0.6886	NPC473329
Remote Similarity	0.6842	NPC222029
Remote Similarity	0.6842	NPC104345
Remote Similarity	0.6839	NPC471191
Remote Similarity	0.6839	NPC225400
Remote Similarity	0.6818	NPC192533
Remote Similarity	0.6815	NPC187231
Remote Similarity	0.6815	NPC314431
Remote Similarity	0.6811	NPC324091
Remote Similarity	0.6804	NPC472538
Remote Similarity	0.6804	NPC471155
Remote Similarity	0.6804	NPC470786
Remote Similarity	0.68	NPC114637
Remote Similarity	0.6782	NPC189116
Remote Similarity	0.6778	NPC475761
Remote Similarity	0.6778	NPC474041
Remote Similarity	0.6774	NPC476460
Remote Similarity	0.6772	NPC126458
Remote Similarity	0.677	NPC471123
Remote Similarity	0.6769	NPC270241
Remote Similarity	0.6761	NPC63047
Remote Similarity	0.6761	NPC475248
Remote Similarity	0.676	NPC471743
Remote Similarity	0.6752	NPC150863
Remote Similarity	0.6748	NPC130251
Remote Similarity	0.6742	NPC161861
Remote Similarity	0.6726	NPC300596
Remote Similarity	0.6726	NPC237649
Remote Similarity	0.6723	NPC471943
Remote Similarity	0.6717	NPC153980
Remote Similarity	0.6717	NPC6865
Remote Similarity	0.6709	NPC280807
Remote Similarity	0.6707	NPC470440
Remote Similarity	0.6707	NPC301760
Remote Similarity	0.6705	NPC214960
Remote Similarity	0.6705	NPC279527
Remote Similarity	0.6688	NPC39818
Remote Similarity	0.6684	NPC471199
Remote Similarity	0.6667	NPC72956
Remote Similarity	0.6667	NPC473666
Remote Similarity	0.6667	NPC472102
Remote Similarity	0.6667	NPC68650
Remote Similarity	0.6667	NPC309531
Remote Similarity	0.6648	NPC242269
Remote Similarity	0.6647	NPC477887
Remote Similarity	0.6647	NPC66936
Remote Similarity	0.663	NPC14849
Remote Similarity	0.6629	NPC469741
Remote Similarity	0.6625	NPC473962
Remote Similarity	0.6624	NPC322433
Remote Similarity	0.6611	NPC248862
Remote Similarity	0.6611	NPC293216
Remote Similarity	0.6593	NPC475094
Remote Similarity	0.6591	NPC113056
Remote Similarity	0.6591	NPC271797
Remote Similarity	0.6591	NPC138293
Remote Similarity	0.6591	NPC21174
Remote Similarity	0.6582	NPC476950
Remote Similarity	0.6579	NPC198401
Remote Similarity	0.6579	NPC313449
Remote Similarity	0.6566	NPC472241
Remote Similarity	0.6566	NPC238499
Remote Similarity	0.6564	NPC295548
Remote Similarity	0.6564	NPC325599
Remote Similarity	0.6561	NPC79698
Remote Similarity	0.6557	NPC91179
Remote Similarity	0.6557	NPC16659
Remote Similarity	0.6556	NPC177261
Remote Similarity	0.6556	NPC288232
Remote Similarity	0.6554	NPC115232
Remote Similarity	0.6552	NPC248601
Remote Similarity	0.6552	NPC76982
Remote Similarity	0.655	NPC471193
Remote Similarity	0.655	NPC471194
Remote Similarity	0.6545	NPC472243
Remote Similarity	0.6543	NPC471196
Remote Similarity	0.6543	NPC471195
Remote Similarity	0.6538	NPC240088
Remote Similarity	0.6538	NPC284775
Remote Similarity	0.6538	NPC473380
Remote Similarity	0.6536	NPC472118
Remote Similarity	0.6535	NPC471192
Remote Similarity	0.6534	NPC286871
Remote Similarity	0.6534	NPC176983
Remote Similarity	0.6534	NPC194881
Remote Similarity	0.6524	NPC473815
Remote Similarity	0.6519	NPC328611
Remote Similarity	0.6519	NPC470548
Remote Similarity	0.6506	NPC22082
Remote Similarity	0.6506	NPC186284
Remote Similarity	0.6505	NPC308931
Remote Similarity	0.6505	NPC99939
Remote Similarity	0.6505	NPC307396
Remote Similarity	0.6503	NPC265710
Remote Similarity	0.6503	NPC11126
Remote Similarity	0.6503	NPC147298
Remote Similarity	0.6503	NPC131450
Remote Similarity	0.6503	NPC182057
Remote Similarity	0.6502	NPC471197
Remote Similarity	0.6484	NPC151635
Remote Similarity	0.648	NPC317701
Remote Similarity	0.6478	NPC145754
Remote Similarity	0.6477	NPC143457
Remote Similarity	0.6474	NPC272458
Remote Similarity	0.6471	NPC94752
Remote Similarity	0.6471	NPC471198
Remote Similarity	0.6467	NPC286994
Remote Similarity	0.6465	NPC243850
Remote Similarity	0.6464	NPC96901
Remote Similarity	0.6463	NPC55529
Remote Similarity	0.6461	NPC71132
Remote Similarity	0.6461	NPC42372
Remote Similarity	0.6458	NPC472540
Remote Similarity	0.6458	NPC470787
Remote Similarity	0.6458	NPC472539
Remote Similarity	0.6456	NPC470343
Remote Similarity	0.6456	NPC472244
Remote Similarity	0.6452	NPC228835
Remote Similarity	0.645	NPC472242
Remote Similarity	0.6443	NPC477004
Remote Similarity	0.6441	NPC214106
Remote Similarity	0.6441	NPC242116
Remote Similarity	0.6432	NPC470677
Remote Similarity	0.6432	NPC285192
Remote Similarity	0.6429	NPC469529
Remote Similarity	0.6429	NPC469537
Remote Similarity	0.6425	NPC472542
Remote Similarity	0.6425	NPC472541
Remote Similarity	0.6424	NPC57051
Remote Similarity	0.6421	NPC276430
Remote Similarity	0.6419	NPC164802
Remote Similarity	0.6417	NPC476341
Remote Similarity	0.641	NPC475915
Remote Similarity	0.6407	NPC316202
Remote Similarity	0.64	NPC29285
Remote Similarity	0.6398	NPC117027
Remote Similarity	0.6384	NPC315368
Remote Similarity	0.6384	NPC201424
Remote Similarity	0.6383	NPC473615
Remote Similarity	0.6379	NPC281094
Remote Similarity	0.6378	NPC471944
Remote Similarity	0.6373	NPC102592
Remote Similarity	0.6373	NPC79356
Remote Similarity	0.6364	NPC123241
Remote Similarity	0.6364	NPC113946
Remote Similarity	0.6364	NPC61013
Remote Similarity	0.6364	NPC473376
Remote Similarity	0.6351	NPC172170
Remote Similarity	0.6349	NPC229484
Remote Similarity	0.6348	NPC476231

Drug Structure

NPD7072 OpenBabel08211711362D 36 39 0 0 0 0 0 0 0 0999 V2000 4.8418 -0.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3591 2.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 1.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6298 -3.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1298 -2.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 -3.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 -2.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 -4.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3151 -2.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 -2.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 -2.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5837 1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 1.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9607 -4.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1516 -2.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 -2.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3151 -3.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -2.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 -1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2407 -0.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 -0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 0.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1811 -4.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 1.6639 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 3.5949 0.9120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0471 -3.9888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1811 -5.4888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8530 -0.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 1.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 0.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 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 9 1 0 0 0 0 7 20 2 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 31 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 32 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 21 27 1 0 0 0 0 23 25 2 0 0 0 0 24 28 1 0 0 0 0 25 30 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 32 1 0 0 0 0 27 33 2 0 0 0 0 28 31 1 0 0 0 0 28 34 2 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	458.27
ALogP	-2.4422
MLogP	3.88
XLogP	5.991
HDA	6
HBD	2
Rotatable Bonds	11
TPSA	76.5
RO5 Violation	1