NPASS drugs

Drug Information

Drug ID:	NPD3481
Drug Name:	Aceprometazine
Molecular Formula:	C19H22N2OS
Canonical SMILES:	CC(N(C)C)CN1c2cc(ccc2Sc2c1cccc2)C(=O)C
Standard InCHI:	InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3
Standard InCHIKey:	XLOQNFNTQIRSOX-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD3481

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	262
0.1-0.2	2277
0.2-0.3	9768
0.3-0.4	12229
0.4-0.5	4979
0.5-0.6	1255
0.6-0.7	110
0.7-0.8	10
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	0.7958	NPC473417
Intermediate Similarity	0.7626	NPC226143
Intermediate Similarity	0.7518	NPC257490
Intermediate Similarity	0.7376	NPC291962
Intermediate Similarity	0.7376	NPC177684
Intermediate Similarity	0.7324	NPC258531
Intermediate Similarity	0.7324	NPC161956
Intermediate Similarity	0.7324	NPC112373
Intermediate Similarity	0.7222	NPC268534
Intermediate Similarity	0.709	NPC471741
Remote Similarity	0.6966	NPC179605
Remote Similarity	0.6966	NPC279385
Remote Similarity	0.6918	NPC103292
Remote Similarity	0.6892	NPC192533
Remote Similarity	0.6889	NPC291610
Remote Similarity	0.6871	NPC39818
Remote Similarity	0.6861	NPC167336
Remote Similarity	0.6855	NPC470822
Remote Similarity	0.6846	NPC472244
Remote Similarity	0.6846	NPC470343
Remote Similarity	0.6831	NPC57051
Remote Similarity	0.6821	NPC150863
Remote Similarity	0.6776	NPC472245
Remote Similarity	0.6776	NPC280807
Remote Similarity	0.6776	NPC314431
Remote Similarity	0.6774	NPC300299
Remote Similarity	0.6772	NPC471574
Remote Similarity	0.6711	NPC209389
Remote Similarity	0.671	NPC162417
Remote Similarity	0.671	NPC316104
Remote Similarity	0.6687	NPC478040
Remote Similarity	0.6667	NPC328877
Remote Similarity	0.6667	NPC471164
Remote Similarity	0.6646	NPC136002
Remote Similarity	0.6629	NPC471743
Remote Similarity	0.6581	NPC53044
Remote Similarity	0.6552	NPC318183
Remote Similarity	0.6538	NPC130655
Remote Similarity	0.6536	NPC470317
Remote Similarity	0.6494	NPC472118
Remote Similarity	0.6485	NPC321617
Remote Similarity	0.6467	NPC117032
Remote Similarity	0.6463	NPC478039
Remote Similarity	0.6452	NPC187231
Remote Similarity	0.6438	NPC83214
Remote Similarity	0.6438	NPC469560
Remote Similarity	0.6433	NPC27904
Remote Similarity	0.6408	NPC172170
Remote Similarity	0.6402	NPC313850
Remote Similarity	0.6398	NPC207554
Remote Similarity	0.6398	NPC472243
Remote Similarity	0.6383	NPC473418
Remote Similarity	0.6382	NPC254698
Remote Similarity	0.6358	NPC470301
Remote Similarity	0.6347	NPC144691
Remote Similarity	0.6324	NPC313293
Remote Similarity	0.6312	NPC471123
Remote Similarity	0.6301	NPC469741
Remote Similarity	0.6296	NPC315051
Remote Similarity	0.6291	NPC27833
Remote Similarity	0.627	NPC255909
Remote Similarity	0.6264	NPC271797
Remote Similarity	0.6264	NPC21174
Remote Similarity	0.6258	NPC2823
Remote Similarity	0.625	NPC475915
Remote Similarity	0.6243	NPC73994
Remote Similarity	0.6242	NPC314186
Remote Similarity	0.622	NPC472241
Remote Similarity	0.6213	NPC66936
Remote Similarity	0.6207	NPC199737
Remote Similarity	0.6196	NPC130251
Remote Similarity	0.6194	NPC79698
Remote Similarity	0.6183	NPC103119
Remote Similarity	0.6175	NPC470205
Remote Similarity	0.6171	NPC204867
Remote Similarity	0.6139	NPC194562
Remote Similarity	0.6139	NPC477432
Remote Similarity	0.6127	NPC113946
Remote Similarity	0.6115	NPC476950
Remote Similarity	0.6114	NPC194881
Remote Similarity	0.6108	NPC472242
Remote Similarity	0.6102	NPC182131
Remote Similarity	0.6102	NPC214960
Remote Similarity	0.6102	NPC279527
Remote Similarity	0.6101	NPC314098
Remote Similarity	0.6093	NPC192209
Remote Similarity	0.6092	NPC276085
Remote Similarity	0.6089	NPC292265
Remote Similarity	0.608	NPC265100
Remote Similarity	0.6069	NPC29285
Remote Similarity	0.6067	NPC475248
Remote Similarity	0.6067	NPC70949
Remote Similarity	0.6067	NPC63047
Remote Similarity	0.6062	NPC207428
Remote Similarity	0.6062	NPC473962
Remote Similarity	0.6059	NPC473329
Remote Similarity	0.6057	NPC474058
Remote Similarity	0.6057	NPC93653
Remote Similarity	0.6054	NPC471742
Remote Similarity	0.6051	NPC322433
Remote Similarity	0.6047	NPC295021
Remote Similarity	0.6047	NPC478076
Remote Similarity	0.6045	NPC471130
Remote Similarity	0.6044	NPC237188
Remote Similarity	0.6044	NPC83774
Remote Similarity	0.604	NPC296163
Remote Similarity	0.6034	NPC222029
Remote Similarity	0.6026	NPC285394
Remote Similarity	0.6022	NPC470548
Remote Similarity	0.6022	NPC133003
Remote Similarity	0.6011	NPC475094
Remote Similarity	0.6	NPC154478
Remote Similarity	0.6	NPC474814
Remote Similarity	0.6	NPC126458
Remote Similarity	0.6	NPC300596
Remote Similarity	0.6	NPC272458
Remote Similarity	0.6	NPC243058
Remote Similarity	0.6	NPC112336
Remote Similarity	0.6	NPC237649
Remote Similarity	0.6	NPC80681
Remote Similarity	0.5989	NPC135601
Remote Similarity	0.5989	NPC138293
Remote Similarity	0.5989	NPC113056
Remote Similarity	0.5989	NPC141612
Remote Similarity	0.5989	NPC328270
Remote Similarity	0.5989	NPC17273
Remote Similarity	0.5988	NPC308197
Remote Similarity	0.5987	NPC313449
Remote Similarity	0.5979	NPC324091
Remote Similarity	0.5978	NPC473484
Remote Similarity	0.5978	NPC61011
Remote Similarity	0.5977	NPC84317
Remote Similarity	0.5968	NPC203635
Remote Similarity	0.5967	NPC96901
Remote Similarity	0.5964	NPC186284
Remote Similarity	0.5964	NPC301760
Remote Similarity	0.5964	NPC22082
Remote Similarity	0.5959	NPC79618
Remote Similarity	0.5959	NPC434
Remote Similarity	0.5956	NPC157583
Remote Similarity	0.5955	NPC299582
Remote Similarity	0.5948	NPC220698
Remote Similarity	0.5943	NPC477887
Remote Similarity	0.5943	NPC61013
Remote Similarity	0.5934	NPC469529
Remote Similarity	0.5933	NPC187036
Remote Similarity	0.5932	NPC472120
Remote Similarity	0.5932	NPC472101
Remote Similarity	0.5932	NPC253667
Remote Similarity	0.5932	NPC35510
Remote Similarity	0.5932	NPC472117
Remote Similarity	0.5932	NPC88970
Remote Similarity	0.5918	NPC302790
Remote Similarity	0.5915	NPC75496
Remote Similarity	0.5912	NPC72473
Remote Similarity	0.5912	NPC307437
Remote Similarity	0.5912	NPC58827
Remote Similarity	0.5912	NPC355
Remote Similarity	0.5912	NPC471648
Remote Similarity	0.5909	NPC193410
Remote Similarity	0.5909	NPC36495
Remote Similarity	0.5907	NPC472116
Remote Similarity	0.5906	NPC109787
Remote Similarity	0.5906	NPC242000
Remote Similarity	0.5906	NPC181390
Remote Similarity	0.5904	NPC90415
Remote Similarity	0.5901	NPC316746
Remote Similarity	0.5899	NPC189116
Remote Similarity	0.5899	NPC246757
Remote Similarity	0.5899	NPC291070
Remote Similarity	0.5896	NPC70406
Remote Similarity	0.5893	NPC469537
Remote Similarity	0.5893	NPC88121
Remote Similarity	0.589	NPC253476
Remote Similarity	0.5889	NPC167724
Remote Similarity	0.5889	NPC224970
Remote Similarity	0.5889	NPC223595
Remote Similarity	0.5882	NPC258480
Remote Similarity	0.5882	NPC21429
Remote Similarity	0.5882	NPC46895
Remote Similarity	0.5879	NPC122553
Remote Similarity	0.5879	NPC252572
Remote Similarity	0.5876	NPC248117
Remote Similarity	0.5876	NPC472102
Remote Similarity	0.5876	NPC225319
Remote Similarity	0.5876	NPC309531
Remote Similarity	0.5875	NPC328590
Remote Similarity	0.5871	NPC302169
Remote Similarity	0.587	NPC14849
Remote Similarity	0.587	NPC234987
Remote Similarity	0.587	NPC470926
Remote Similarity	0.5868	NPC316202
Remote Similarity	0.5866	NPC472106
Remote Similarity	0.5862	NPC38262
Remote Similarity	0.5862	NPC251391
Remote Similarity	0.5856	NPC91895
Remote Similarity	0.5855	NPC288232
Remote Similarity	0.5854	NPC173295
Remote Similarity	0.5852	NPC104345
Remote Similarity	0.585	NPC55529

Drug Structure

NPD3481 OpenBabel08211703112D 23 25 0 0 1 0 0 0 0 0999 V2000 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 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 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 2.5981 -0.5000 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 -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 -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 -0.8660 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 16 2 0 0 0 0 8 18 2 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 22 2 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001075
DrugBank	DB01615
ChEMBL	CHEMBL2104054
IUPHAR/BPS
PharmaGKB	PA164743727
KEGG Drug
PubChem CID	26035
ChEBI	53770
CAS Number	13461-01-3

Drug Properties

Molecular Weight	326.15
ALogP	0.5802
MLogP	3.11
XLogP	3.965
HDA	3
HBD	0
Rotatable Bonds	8
TPSA	48.85
RO5 Violation	0