NPASS drugs

Drug Information

Drug ID:	NPD4117
Drug Name:	Ambutonium Bromide
Molecular Formula:	C20H26N2O.BrH
Canonical SMILES:	CC[N+](CCC(c1ccccc1)(c1ccccc1)C(=N)[O-])(C)C.Br
Standard InCHI:	InChI=1S/C20H26N2O.BrH/c1-4-22(2,3)16-15-20(19(21)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14H,4,15-16H2,1-3H3,(H-,21,23);1H
Standard InCHIKey:	VTAGVKVPFBOVRM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4117

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	119
0.1-0.2	855
0.2-0.3	4031
0.3-0.4	11561
0.4-0.5	10922
0.5-0.6	2919
0.6-0.7	445
0.7-0.8	37
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	0.8041	NPC172128
Intermediate Similarity	0.7455	NPC158854
Intermediate Similarity	0.7404	NPC311242
Intermediate Similarity	0.7404	NPC33168
Intermediate Similarity	0.74	NPC470877
Intermediate Similarity	0.7368	NPC192623
Intermediate Similarity	0.7327	NPC78041
Intermediate Similarity	0.7327	NPC141139
Intermediate Similarity	0.7327	NPC471307
Intermediate Similarity	0.7327	NPC121872
Intermediate Similarity	0.7327	NPC74936
Intermediate Similarity	0.7327	NPC209764
Intermediate Similarity	0.7327	NPC159178
Intermediate Similarity	0.7297	NPC65855
Intermediate Similarity	0.7297	NPC292758
Intermediate Similarity	0.7245	NPC133162
Intermediate Similarity	0.7227	NPC109151
Intermediate Similarity	0.7212	NPC58674
Intermediate Similarity	0.7212	NPC161972
Intermediate Similarity	0.7212	NPC303045
Intermediate Similarity	0.7196	NPC316797
Intermediate Similarity	0.7157	NPC316108
Intermediate Similarity	0.7143	NPC25565
Intermediate Similarity	0.7115	NPC471309
Intermediate Similarity	0.7113	NPC231986
Intermediate Similarity	0.71	NPC203076
Intermediate Similarity	0.7091	NPC211551
Intermediate Similarity	0.7087	NPC226438
Intermediate Similarity	0.7087	NPC470926
Intermediate Similarity	0.7075	NPC475439
Intermediate Similarity	0.7075	NPC473501
Intermediate Similarity	0.7071	NPC95429
Intermediate Similarity	0.7071	NPC169016
Intermediate Similarity	0.703	NPC471638
Intermediate Similarity	0.703	NPC60408
Intermediate Similarity	0.7009	NPC470544
Intermediate Similarity	0.7	NPC273830
Intermediate Similarity	0.7	NPC71684
Remote Similarity	0.6961	NPC12429
Remote Similarity	0.6949	NPC470545
Remote Similarity	0.6947	NPC139658
Remote Similarity	0.693	NPC319579
Remote Similarity	0.6923	NPC245259
Remote Similarity	0.6891	NPC470546
Remote Similarity	0.6887	NPC329430
Remote Similarity	0.6881	NPC474582
Remote Similarity	0.6881	NPC228400
Remote Similarity	0.6881	NPC214200
Remote Similarity	0.6875	NPC45033
Remote Similarity	0.6863	NPC198747
Remote Similarity	0.686	NPC316896
Remote Similarity	0.6838	NPC33742
Remote Similarity	0.6827	NPC258627
Remote Similarity	0.6818	NPC327226
Remote Similarity	0.68	NPC104070
Remote Similarity	0.68	NPC119677
Remote Similarity	0.6797	NPC3202
Remote Similarity	0.6771	NPC271642
Remote Similarity	0.6759	NPC472258
Remote Similarity	0.6752	NPC276949
Remote Similarity	0.6752	NPC35850
Remote Similarity	0.6746	NPC111428
Remote Similarity	0.6729	NPC108339
Remote Similarity	0.6726	NPC327481
Remote Similarity	0.6726	NPC473498
Remote Similarity	0.67	NPC14326
Remote Similarity	0.6699	NPC17497
Remote Similarity	0.6699	NPC473031
Remote Similarity	0.6699	NPC305602
Remote Similarity	0.6697	NPC322598
Remote Similarity	0.6696	NPC147000
Remote Similarity	0.6696	NPC304761
Remote Similarity	0.6696	NPC226778
Remote Similarity	0.6696	NPC88267
Remote Similarity	0.6696	NPC194390
Remote Similarity	0.6696	NPC24777
Remote Similarity	0.6696	NPC275467
Remote Similarity	0.6696	NPC113326
Remote Similarity	0.6696	NPC150254
Remote Similarity	0.6696	NPC224610
Remote Similarity	0.6667	NPC471319
Remote Similarity	0.6667	NPC189371
Remote Similarity	0.6667	NPC184030
Remote Similarity	0.6667	NPC276699
Remote Similarity	0.6667	NPC98976
Remote Similarity	0.6667	NPC471320
Remote Similarity	0.6667	NPC164449
Remote Similarity	0.6639	NPC326232
Remote Similarity	0.6638	NPC474149
Remote Similarity	0.6637	NPC473418
Remote Similarity	0.6637	NPC167336
Remote Similarity	0.6637	NPC474695
Remote Similarity	0.6636	NPC322040
Remote Similarity	0.6635	NPC325441
Remote Similarity	0.6634	NPC146703
Remote Similarity	0.6634	NPC474088
Remote Similarity	0.6633	NPC12857
Remote Similarity	0.6633	NPC224544
Remote Similarity	0.6615	NPC132847
Remote Similarity	0.6614	NPC40488
Remote Similarity	0.6609	NPC96224
Remote Similarity	0.6609	NPC24101
Remote Similarity	0.6609	NPC153690
Remote Similarity	0.6607	NPC471317
Remote Similarity	0.6607	NPC471310
Remote Similarity	0.6602	NPC258046
Remote Similarity	0.6596	NPC229235
Remote Similarity	0.6583	NPC82963
Remote Similarity	0.6579	NPC231705
Remote Similarity	0.6577	NPC289381
Remote Similarity	0.6577	NPC469457
Remote Similarity	0.6577	NPC155847
Remote Similarity	0.6574	NPC20142
Remote Similarity	0.6574	NPC215351
Remote Similarity	0.6562	NPC122327
Remote Similarity	0.6562	NPC113000
Remote Similarity	0.6562	NPC112609
Remote Similarity	0.656	NPC222466
Remote Similarity	0.6555	NPC246904
Remote Similarity	0.6555	NPC205652
Remote Similarity	0.6552	NPC258056
Remote Similarity	0.6545	NPC226096
Remote Similarity	0.6545	NPC290515
Remote Similarity	0.6545	NPC303611
Remote Similarity	0.6545	NPC164514
Remote Similarity	0.6545	NPC108606
Remote Similarity	0.6542	NPC265521
Remote Similarity	0.6542	NPC473661
Remote Similarity	0.6538	NPC313663
Remote Similarity	0.6535	NPC121478
Remote Similarity	0.6535	NPC73637
Remote Similarity	0.6531	NPC290638
Remote Similarity	0.6529	NPC311737
Remote Similarity	0.6529	NPC38458
Remote Similarity	0.6525	NPC474584
Remote Similarity	0.6518	NPC239854
Remote Similarity	0.6518	NPC318154
Remote Similarity	0.6512	NPC126859
Remote Similarity	0.6512	NPC259665
Remote Similarity	0.6512	NPC89769
Remote Similarity	0.6508	NPC101719
Remote Similarity	0.6505	NPC3210
Remote Similarity	0.6505	NPC475710
Remote Similarity	0.6504	NPC321133
Remote Similarity	0.65	NPC473573
Remote Similarity	0.65	NPC101139
Remote Similarity	0.65	NPC328178
Remote Similarity	0.65	NPC309279
Remote Similarity	0.6491	NPC476198
Remote Similarity	0.6484	NPC268763
Remote Similarity	0.6484	NPC8305
Remote Similarity	0.6484	NPC66177
Remote Similarity	0.6481	NPC474974
Remote Similarity	0.6481	NPC7067
Remote Similarity	0.6481	NPC469330
Remote Similarity	0.648	NPC471315
Remote Similarity	0.648	NPC471314
Remote Similarity	0.646	NPC202613
Remote Similarity	0.646	NPC164859
Remote Similarity	0.6458	NPC244738
Remote Similarity	0.6457	NPC477937
Remote Similarity	0.6449	NPC220596
Remote Similarity	0.6436	NPC133050
Remote Similarity	0.6435	NPC474973
Remote Similarity	0.6435	NPC474804
Remote Similarity	0.6435	NPC130898
Remote Similarity	0.6434	NPC271808
Remote Similarity	0.6429	NPC22746
Remote Similarity	0.6429	NPC285394
Remote Similarity	0.6429	NPC307020
Remote Similarity	0.6423	NPC43275
Remote Similarity	0.6423	NPC472103
Remote Similarity	0.6423	NPC283760
Remote Similarity	0.6418	NPC153007
Remote Similarity	0.6417	NPC118202
Remote Similarity	0.6417	NPC470550
Remote Similarity	0.64	NPC169485
Remote Similarity	0.64	NPC84281
Remote Similarity	0.64	NPC317474
Remote Similarity	0.64	NPC213126
Remote Similarity	0.64	NPC291027
Remote Similarity	0.6396	NPC225464
Remote Similarity	0.6392	NPC108218
Remote Similarity	0.6379	NPC142297
Remote Similarity	0.6378	NPC472414
Remote Similarity	0.6374	NPC29680
Remote Similarity	0.6374	NPC22786
Remote Similarity	0.6373	NPC283012
Remote Similarity	0.6373	NPC475199
Remote Similarity	0.6371	NPC476990
Remote Similarity	0.6364	NPC325662
Remote Similarity	0.6364	NPC317254
Remote Similarity	0.6364	NPC3371
Remote Similarity	0.6364	NPC98269
Remote Similarity	0.6357	NPC473322
Remote Similarity	0.6349	NPC35996
Remote Similarity	0.6349	NPC472415
Remote Similarity	0.6348	NPC143516
Remote Similarity	0.6348	NPC67043
Remote Similarity	0.6346	NPC99482

Drug Structure

NPD4117 OpenBabel08211704332D 25 25 0 0 0 0 0 0 0 0999 V2000 2.3660 -5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -4.3660 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1340 -5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4762 -2.5288 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 21 25 1 0 0 0 0 M CHG 2 22 1 23 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	310.20
ALogP	-1.7486
MLogP	3.33
XLogP	6.907
HDA	2
HBD	1
Rotatable Bonds	11
TPSA	46.91
RO5 Violation	1