NPASS drugs

Drug Information

Drug ID:	NPD6345
Drug Name:	Dextromoramide
Molecular Formula:	C25H32N2O2
Canonical SMILES:	C[C@H](N1CCOCC1)CC(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1
Standard InCHI:	InChI=1S/C25H32N2O2/c1-21(26-16-18-29-19-17-26)20-25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m0/s1
Standard InCHIKey:	XHKXWINHANRSNT-NRFANRHFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6345

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	93
0.1-0.2	733
0.2-0.3	2563
0.3-0.4	11106
0.4-0.5	13702
0.5-0.6	2292
0.6-0.7	327
0.7-0.8	73
0.8-0.85	1
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	0.8158	NPC473418
Intermediate Similarity	0.7674	NPC136453
Intermediate Similarity	0.7642	NPC473573
Intermediate Similarity	0.7615	NPC71933
Intermediate Similarity	0.7615	NPC89923
Intermediate Similarity	0.7615	NPC152850
Intermediate Similarity	0.7615	NPC105114
Intermediate Similarity	0.7615	NPC239990
Intermediate Similarity	0.7591	NPC161069
Intermediate Similarity	0.7583	NPC158854
Intermediate Similarity	0.7542	NPC167336
Intermediate Similarity	0.7444	NPC157311
Intermediate Similarity	0.7388	NPC8761
Intermediate Similarity	0.7388	NPC473962
Intermediate Similarity	0.7388	NPC44805
Intermediate Similarity	0.7376	NPC138775
Intermediate Similarity	0.7328	NPC79698
Intermediate Similarity	0.7323	NPC220698
Intermediate Similarity	0.7293	NPC473322
Intermediate Similarity	0.728	NPC33742
Intermediate Similarity	0.7231	NPC213126
Intermediate Similarity	0.7231	NPC169485
Intermediate Similarity	0.7231	NPC84281
Intermediate Similarity	0.7231	NPC317474
Intermediate Similarity	0.7231	NPC291027
Intermediate Similarity	0.7226	NPC79465
Intermediate Similarity	0.7226	NPC474811
Intermediate Similarity	0.7226	NPC293377
Intermediate Similarity	0.7226	NPC118099
Intermediate Similarity	0.7226	NPC90194
Intermediate Similarity	0.7226	NPC273907
Intermediate Similarity	0.7226	NPC474787
Intermediate Similarity	0.7226	NPC49577
Intermediate Similarity	0.7226	NPC475598
Intermediate Similarity	0.7226	NPC475318
Intermediate Similarity	0.7226	NPC474855
Intermediate Similarity	0.7226	NPC76785
Intermediate Similarity	0.7226	NPC9687
Intermediate Similarity	0.7226	NPC260045
Intermediate Similarity	0.7226	NPC151706
Intermediate Similarity	0.7226	NPC476102
Intermediate Similarity	0.7209	NPC200964
Intermediate Similarity	0.72	NPC35850
Intermediate Similarity	0.72	NPC276949
Intermediate Similarity	0.719	NPC45033
Intermediate Similarity	0.7185	NPC255447
Intermediate Similarity	0.7165	NPC315276
Intermediate Similarity	0.7165	NPC14672
Intermediate Similarity	0.7165	NPC285926
Intermediate Similarity	0.7154	NPC314192
Intermediate Similarity	0.7113	NPC5620
Intermediate Similarity	0.7113	NPC209509
Intermediate Similarity	0.7111	NPC200589
Intermediate Similarity	0.7111	NPC69496
Intermediate Similarity	0.7109	NPC470545
Intermediate Similarity	0.708	NPC233910
Intermediate Similarity	0.708	NPC245836
Intermediate Similarity	0.7077	NPC302169
Intermediate Similarity	0.7068	NPC474847
Intermediate Similarity	0.7063	NPC262077
Intermediate Similarity	0.7059	NPC126458
Intermediate Similarity	0.7054	NPC470546
Intermediate Similarity	0.7045	NPC175726
Intermediate Similarity	0.7045	NPC474082
Intermediate Similarity	0.7045	NPC6975
Intermediate Similarity	0.7031	NPC470544
Intermediate Similarity	0.7021	NPC269398
Intermediate Similarity	0.7021	NPC263493
Intermediate Similarity	0.7008	NPC246904
Intermediate Similarity	0.7	NPC476133
Intermediate Similarity	0.7	NPC178662
Intermediate Similarity	0.7	NPC98424
Intermediate Similarity	0.7	NPC92784
Intermediate Similarity	0.7	NPC470884
Remote Similarity	0.6992	NPC55529
Remote Similarity	0.6983	NPC474974
Remote Similarity	0.6983	NPC71140
Remote Similarity	0.6947	NPC27833
Remote Similarity	0.6923	NPC476978
Remote Similarity	0.6923	NPC256452
Remote Similarity	0.6918	NPC129666
Remote Similarity	0.6912	NPC111428
Remote Similarity	0.6906	NPC248283
Remote Similarity	0.6894	NPC202521
Remote Similarity	0.6894	NPC71684
Remote Similarity	0.6891	NPC322598
Remote Similarity	0.6887	NPC113946
Remote Similarity	0.6879	NPC316906
Remote Similarity	0.6821	NPC29285
Remote Similarity	0.6818	NPC476990
Remote Similarity	0.6818	NPC231986
Remote Similarity	0.681	NPC470926
Remote Similarity	0.6809	NPC471265
Remote Similarity	0.6809	NPC471264
Remote Similarity	0.6807	NPC472258
Remote Similarity	0.6797	NPC73644
Remote Similarity	0.6781	NPC145113
Remote Similarity	0.6779	NPC66936
Remote Similarity	0.6779	NPC122590
Remote Similarity	0.6774	NPC473498
Remote Similarity	0.6765	NPC65310
Remote Similarity	0.6754	NPC17497
Remote Similarity	0.6754	NPC305602
Remote Similarity	0.6741	NPC285394
Remote Similarity	0.6741	NPC222466
Remote Similarity	0.6739	NPC179224
Remote Similarity	0.6716	NPC252878
Remote Similarity	0.6716	NPC26285
Remote Similarity	0.6713	NPC163392
Remote Similarity	0.6713	NPC469560
Remote Similarity	0.6713	NPC239762
Remote Similarity	0.6691	NPC130309
Remote Similarity	0.6691	NPC101719
Remote Similarity	0.669	NPC471123
Remote Similarity	0.669	NPC52748
Remote Similarity	0.669	NPC127741
Remote Similarity	0.6687	NPC475427
Remote Similarity	0.6667	NPC329761
Remote Similarity	0.6667	NPC46427
Remote Similarity	0.6667	NPC225648
Remote Similarity	0.6667	NPC472106
Remote Similarity	0.6667	NPC469666
Remote Similarity	0.6645	NPC472120
Remote Similarity	0.6645	NPC472101
Remote Similarity	0.6643	NPC257390
Remote Similarity	0.6641	NPC269340
Remote Similarity	0.6622	NPC471821
Remote Similarity	0.6622	NPC105717
Remote Similarity	0.6622	NPC471820
Remote Similarity	0.6622	NPC240848
Remote Similarity	0.6621	NPC139326
Remote Similarity	0.6621	NPC186284
Remote Similarity	0.6621	NPC197682
Remote Similarity	0.6621	NPC22082
Remote Similarity	0.66	NPC162104
Remote Similarity	0.6597	NPC307357
Remote Similarity	0.6597	NPC268841
Remote Similarity	0.6597	NPC46098
Remote Similarity	0.6596	NPC313663
Remote Similarity	0.6577	NPC2501
Remote Similarity	0.6577	NPC283783
Remote Similarity	0.6575	NPC314388
Remote Similarity	0.6575	NPC315283
Remote Similarity	0.6562	NPC96901
Remote Similarity	0.656	NPC476198
Remote Similarity	0.6558	NPC104345
Remote Similarity	0.6552	NPC168113
Remote Similarity	0.6552	NPC150712
Remote Similarity	0.6541	NPC310467
Remote Similarity	0.6538	NPC472117
Remote Similarity	0.6538	NPC176983
Remote Similarity	0.6531	NPC471680
Remote Similarity	0.6531	NPC316008
Remote Similarity	0.6531	NPC313867
Remote Similarity	0.6525	NPC246913
Remote Similarity	0.6519	NPC279527
Remote Similarity	0.6519	NPC214960
Remote Similarity	0.6516	NPC276085
Remote Similarity	0.6515	NPC239357
Remote Similarity	0.6504	NPC474582
Remote Similarity	0.6486	NPC314358
Remote Similarity	0.6484	NPC292758
Remote Similarity	0.6484	NPC65855
Remote Similarity	0.6479	NPC287401
Remote Similarity	0.6474	NPC309531
Remote Similarity	0.6474	NPC472102
Remote Similarity	0.6471	NPC473661
Remote Similarity	0.6466	NPC169328
Remote Similarity	0.646	NPC285622
Remote Similarity	0.646	NPC137627
Remote Similarity	0.6458	NPC478140
Remote Similarity	0.6458	NPC68865
Remote Similarity	0.6452	NPC329375
Remote Similarity	0.6452	NPC222029
Remote Similarity	0.6449	NPC4974
Remote Similarity	0.6447	NPC286551
Remote Similarity	0.6447	NPC473341
Remote Similarity	0.6444	NPC316582
Remote Similarity	0.6443	NPC135121
Remote Similarity	0.6443	NPC16188
Remote Similarity	0.6438	NPC315051
Remote Similarity	0.6433	NPC471052
Remote Similarity	0.6433	NPC471051
Remote Similarity	0.6433	NPC471053
Remote Similarity	0.6429	NPC474695
Remote Similarity	0.6429	NPC165726
Remote Similarity	0.6429	NPC213969
Remote Similarity	0.6419	NPC477217
Remote Similarity	0.6419	NPC201244
Remote Similarity	0.6414	NPC132636
Remote Similarity	0.6414	NPC281104
Remote Similarity	0.6408	NPC246079
Remote Similarity	0.6395	NPC251439
Remote Similarity	0.6395	NPC176226
Remote Similarity	0.6395	NPC470301
Remote Similarity	0.6387	NPC297145
Remote Similarity	0.6387	NPC197743
Remote Similarity	0.6383	NPC300315
Remote Similarity	0.6382	NPC233702
Remote Similarity	0.6382	NPC473329

Drug Structure

NPD6345 OpenBabel08211709092D 29 32 0 0 1 0 0 0 0 0999 V2000 2.5193 -2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 -3.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5580 -2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0993 -2.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5538 -3.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7183 -2.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5580 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8727 1.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 2.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 -1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 -2.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8785 -2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7183 -0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0743 0.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4331 1.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 -1.4545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5538 -1.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8785 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5235 -0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 -0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 -0.9697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 0.7099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4932 -0.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 12 23 2 0 0 0 0 13 23 1 0 0 0 0 14 27 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 29 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 1 1 6 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 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	392.25
ALogP	-1.5886
MLogP	3.77
XLogP	6.767
HDA	4
HBD	0
Rotatable Bonds	8
TPSA	32.78
RO5 Violation	1