NPASS drugs

Drug Information

Drug ID:	NPD7130
Drug Name:	Oxethazaine
Molecular Formula:	C28H41N3O3
Canonical SMILES:	OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C
Standard InCHI:	InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3
Standard InCHIKey:	FTLDJPRFCGDUFH-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7130

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	63
0.1-0.2	656
0.2-0.3	4187
0.3-0.4	14276
0.4-0.5	9638
0.5-0.6	1649
0.6-0.7	361
0.7-0.8	57
0.8-0.85	3
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	0.8224	NPC473418
Intermediate Similarity	0.807	NPC470544
Intermediate Similarity	0.8	NPC470545
Intermediate Similarity	0.7931	NPC470546
Intermediate Similarity	0.7881	NPC71684
Intermediate Similarity	0.7797	NPC476990
Intermediate Similarity	0.7797	NPC302169
Intermediate Similarity	0.7778	NPC220698
Intermediate Similarity	0.7731	NPC202521
Intermediate Similarity	0.7667	NPC252878
Intermediate Similarity	0.7603	NPC6975
Intermediate Similarity	0.7603	NPC46427
Intermediate Similarity	0.75	NPC319766
Intermediate Similarity	0.75	NPC45033
Intermediate Similarity	0.7458	NPC239357
Intermediate Similarity	0.744	NPC473322
Intermediate Similarity	0.7436	NPC33742
Intermediate Similarity	0.7398	NPC222466
Intermediate Similarity	0.7355	NPC200964
Intermediate Similarity	0.735	NPC35850
Intermediate Similarity	0.735	NPC276949
Intermediate Similarity	0.7339	NPC101719
Intermediate Similarity	0.7323	NPC130309
Intermediate Similarity	0.7317	NPC474082
Intermediate Similarity	0.7317	NPC175726
Intermediate Similarity	0.7311	NPC315276
Intermediate Similarity	0.7311	NPC14672
Intermediate Similarity	0.7311	NPC285926
Intermediate Similarity	0.7302	NPC111428
Intermediate Similarity	0.7297	NPC329375
Intermediate Similarity	0.728	NPC136453
Intermediate Similarity	0.7258	NPC22746
Intermediate Similarity	0.7244	NPC200589
Intermediate Similarity	0.7222	NPC105114
Intermediate Similarity	0.7222	NPC89923
Intermediate Similarity	0.7222	NPC152850
Intermediate Similarity	0.7222	NPC239990
Intermediate Similarity	0.7222	NPC71933
Intermediate Similarity	0.7218	NPC161069
Intermediate Similarity	0.7212	NPC17497
Intermediate Similarity	0.7212	NPC305602
Intermediate Similarity	0.7196	NPC473661
Intermediate Similarity	0.7193	NPC471447
Intermediate Similarity	0.7188	NPC255447
Intermediate Similarity	0.7176	NPC127741
Intermediate Similarity	0.7165	NPC469666
Intermediate Similarity	0.7154	NPC141050
Intermediate Similarity	0.713	NPC474974
Intermediate Similarity	0.7091	NPC472258
Intermediate Similarity	0.7077	NPC287401
Intermediate Similarity	0.7073	NPC27833
Intermediate Similarity	0.7068	NPC239762
Intermediate Similarity	0.7068	NPC163392
Intermediate Similarity	0.7054	NPC157311
Intermediate Similarity	0.7027	NPC322598
Intermediate Similarity	0.7009	NPC65855
Intermediate Similarity	0.7009	NPC292758
Intermediate Similarity	0.7007	NPC138775
Intermediate Similarity	0.7	NPC8761
Intermediate Similarity	0.7	NPC44805
Remote Similarity	0.6992	NPC132636
Remote Similarity	0.699	NPC474088
Remote Similarity	0.6985	NPC209509
Remote Similarity	0.6961	NPC231986
Remote Similarity	0.694	NPC476259
Remote Similarity	0.6934	NPC262077
Remote Similarity	0.6917	NPC68865
Remote Similarity	0.6909	NPC256452
Remote Similarity	0.6903	NPC228400
Remote Similarity	0.6903	NPC214200
Remote Similarity	0.6894	NPC248283
Remote Similarity	0.6889	NPC263493
Remote Similarity	0.6889	NPC269398
Remote Similarity	0.688	NPC314192
Remote Similarity	0.6879	NPC122590
Remote Similarity	0.687	NPC325479
Remote Similarity	0.687	NPC257390
Remote Similarity	0.687	NPC246079
Remote Similarity	0.6866	NPC178662
Remote Similarity	0.6866	NPC98424
Remote Similarity	0.6866	NPC470884
Remote Similarity	0.6866	NPC476133
Remote Similarity	0.6866	NPC92784
Remote Similarity	0.686	NPC246904
Remote Similarity	0.6846	NPC300315
Remote Similarity	0.6842	NPC474787
Remote Similarity	0.6842	NPC90194
Remote Similarity	0.6842	NPC475318
Remote Similarity	0.6842	NPC49577
Remote Similarity	0.6842	NPC474855
Remote Similarity	0.6842	NPC293377
Remote Similarity	0.6842	NPC76785
Remote Similarity	0.6842	NPC118099
Remote Similarity	0.6842	NPC476102
Remote Similarity	0.6842	NPC260045
Remote Similarity	0.6842	NPC474811
Remote Similarity	0.6842	NPC475598
Remote Similarity	0.6842	NPC79465
Remote Similarity	0.6842	NPC151706
Remote Similarity	0.6842	NPC9687
Remote Similarity	0.6842	NPC273907
Remote Similarity	0.6838	NPC139326
Remote Similarity	0.6818	NPC71140
Remote Similarity	0.6815	NPC268841
Remote Similarity	0.6815	NPC307357
Remote Similarity	0.6815	NPC46098
Remote Similarity	0.681	NPC143516
Remote Similarity	0.681	NPC167336
Remote Similarity	0.6803	NPC473573
Remote Similarity	0.6792	NPC203076
Remote Similarity	0.6791	NPC471264
Remote Similarity	0.6791	NPC471265
Remote Similarity	0.6789	NPC470926
Remote Similarity	0.6788	NPC476978
Remote Similarity	0.6788	NPC52748
Remote Similarity	0.6786	NPC311242
Remote Similarity	0.6765	NPC476989
Remote Similarity	0.6765	NPC469427
Remote Similarity	0.6765	NPC168113
Remote Similarity	0.6765	NPC469426
Remote Similarity	0.6763	NPC135121
Remote Similarity	0.6752	NPC130898
Remote Similarity	0.6752	NPC474973
Remote Similarity	0.6752	NPC474804
Remote Similarity	0.6739	NPC477217
Remote Similarity	0.6739	NPC201244
Remote Similarity	0.6739	NPC315266
Remote Similarity	0.6739	NPC5620
Remote Similarity	0.6738	NPC473491
Remote Similarity	0.6724	NPC224610
Remote Similarity	0.6724	NPC194390
Remote Similarity	0.6724	NPC113326
Remote Similarity	0.6724	NPC88267
Remote Similarity	0.6715	NPC197682
Remote Similarity	0.6715	NPC176226
Remote Similarity	0.6714	NPC105717
Remote Similarity	0.6696	NPC25565
Remote Similarity	0.6691	NPC314358
Remote Similarity	0.6667	NPC2501
Remote Similarity	0.6667	NPC67043
Remote Similarity	0.6667	NPC477061
Remote Similarity	0.6667	NPC211551
Remote Similarity	0.6667	NPC316582
Remote Similarity	0.6667	NPC477248
Remote Similarity	0.6667	NPC45777
Remote Similarity	0.6667	NPC315283
Remote Similarity	0.6667	NPC314388
Remote Similarity	0.6667	NPC477249
Remote Similarity	0.6639	NPC473676
Remote Similarity	0.6637	NPC475439
Remote Similarity	0.6637	NPC473501
Remote Similarity	0.6636	NPC245259
Remote Similarity	0.6619	NPC313867
Remote Similarity	0.6619	NPC471680
Remote Similarity	0.6619	NPC316008
Remote Similarity	0.6618	NPC89489
Remote Similarity	0.661	NPC473498
Remote Similarity	0.6609	NPC469457
Remote Similarity	0.6607	NPC161972
Remote Similarity	0.6607	NPC58674
Remote Similarity	0.6607	NPC303045
Remote Similarity	0.6596	NPC471820
Remote Similarity	0.6596	NPC471821
Remote Similarity	0.6594	NPC77905
Remote Similarity	0.6589	NPC307020
Remote Similarity	0.6581	NPC275467
Remote Similarity	0.6549	NPC129666
Remote Similarity	0.6545	NPC172128
Remote Similarity	0.6532	NPC101139
Remote Similarity	0.6529	NPC319579
Remote Similarity	0.6528	NPC473341
Remote Similarity	0.6528	NPC286551
Remote Similarity	0.6525	NPC476198
Remote Similarity	0.6525	NPC329761
Remote Similarity	0.6525	NPC16188
Remote Similarity	0.6525	NPC225648
Remote Similarity	0.6509	NPC119677
Remote Similarity	0.6508	NPC228515
Remote Similarity	0.65	NPC266741
Remote Similarity	0.6496	NPC77992
Remote Similarity	0.6489	NPC477937
Remote Similarity	0.6486	NPC226438
Remote Similarity	0.6486	NPC471527
Remote Similarity	0.6479	NPC240848
Remote Similarity	0.6479	NPC9373
Remote Similarity	0.6475	NPC475013
Remote Similarity	0.6475	NPC470301
Remote Similarity	0.6475	NPC269340
Remote Similarity	0.6471	NPC271642
Remote Similarity	0.6466	NPC316797
Remote Similarity	0.6463	NPC324850
Remote Similarity	0.6462	NPC285394
Remote Similarity	0.6458	NPC233702
Remote Similarity	0.6454	NPC81026
Remote Similarity	0.6449	NPC169016
Remote Similarity	0.6441	NPC226778
Remote Similarity	0.6441	NPC147000
Remote Similarity	0.6441	NPC304761
Remote Similarity	0.6441	NPC150254
Remote Similarity	0.6439	NPC218323

Drug Structure

NPD7130 OpenBabel08211711362D 35 36 0 0 0 0 0 0 0 0999 V2000 6.4282 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 2.3660 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4282 -0.8660 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 9.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -1.7321 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7321 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 -0.8660 -0.5000 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -0.8660 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 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 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 6.9282 0.0000 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 6.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 23 2 0 0 0 0 14 23 1 0 0 0 0 15 24 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 21 25 1 0 0 0 0 21 31 1 0 0 0 0 22 26 1 0 0 0 0 22 31 1 0 0 0 0 25 29 1 0 0 0 0 25 33 2 0 0 0 0 26 30 1 0 0 0 0 26 34 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 32 35 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	467.31
ALogP	-0.0619
MLogP	3.88
XLogP	7.112
HDA	6
HBD	1
Rotatable Bonds	21
TPSA	64.09
RO5 Violation	2