NPASS drugs

Drug Information

Drug ID:	NPD7156
Drug Name:	HL-004
Molecular Formula:	C28H49NOS
Canonical SMILES:	CCCCCCCCCCCCCCSCC(=Nc1c(cccc1C(C)C)C(C)C)O
Standard InCHI:	InChI=1S/C28H49NOS/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-31-22-27(30)29-28-25(23(2)3)19-18-20-26(28)24(4)5/h18-20,23-24H,6-17,21-22H2,1-5H3,(H,29,30)
Standard InCHIKey:	KRMKZDOWCOBWNU-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7156

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	117
0.1-0.2	1520
0.2-0.3	8433
0.3-0.4	14282
0.4-0.5	5260
0.5-0.6	1159
0.6-0.7	104
0.7-0.8	14
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	0.8039	NPC78154
Intermediate Similarity	0.7157	NPC307456
Intermediate Similarity	0.7105	NPC178681
Intermediate Similarity	0.7075	NPC473031
Intermediate Similarity	0.7037	NPC74936
Intermediate Similarity	0.7037	NPC121872
Intermediate Similarity	0.7037	NPC78041
Intermediate Similarity	0.7037	NPC141139
Intermediate Similarity	0.7037	NPC471307
Intermediate Similarity	0.7037	NPC209764
Intermediate Similarity	0.7037	NPC159178
Intermediate Similarity	0.7025	NPC470550
Intermediate Similarity	0.7025	NPC205652
Intermediate Similarity	0.7019	NPC15839
Intermediate Similarity	0.7009	NPC111233
Remote Similarity	0.6944	NPC470877
Remote Similarity	0.6847	NPC471309
Remote Similarity	0.6697	NPC30445
Remote Similarity	0.6696	NPC476483
Remote Similarity	0.6604	NPC14326
Remote Similarity	0.6579	NPC25565
Remote Similarity	0.6545	NPC12429
Remote Similarity	0.6522	NPC473501
Remote Similarity	0.6522	NPC475439
Remote Similarity	0.6514	NPC203076
Remote Similarity	0.6508	NPC147957
Remote Similarity	0.6489	NPC317758
Remote Similarity	0.6486	NPC176858
Remote Similarity	0.646	NPC108800
Remote Similarity	0.6457	NPC192209
Remote Similarity	0.6455	NPC262295
Remote Similarity	0.6439	NPC325013
Remote Similarity	0.6434	NPC317564
Remote Similarity	0.6429	NPC191444
Remote Similarity	0.6406	NPC264580
Remote Similarity	0.6406	NPC228515
Remote Similarity	0.6387	NPC471317
Remote Similarity	0.6387	NPC471310
Remote Similarity	0.6387	NPC202613
Remote Similarity	0.637	NPC477432
Remote Similarity	0.6356	NPC469457
Remote Similarity	0.6348	NPC303045
Remote Similarity	0.6348	NPC58674
Remote Similarity	0.6348	NPC161972
Remote Similarity	0.6343	NPC478079
Remote Similarity	0.6324	NPC316746
Remote Similarity	0.6316	NPC473661
Remote Similarity	0.6316	NPC474926
Remote Similarity	0.6312	NPC243162
Remote Similarity	0.6311	NPC299134
Remote Similarity	0.6311	NPC37584
Remote Similarity	0.6311	NPC66775
Remote Similarity	0.6306	NPC471638
Remote Similarity	0.6296	NPC150863
Remote Similarity	0.6296	NPC101372
Remote Similarity	0.6294	NPC478040
Remote Similarity	0.6293	NPC471319
Remote Similarity	0.6293	NPC471320
Remote Similarity	0.6283	NPC92689
Remote Similarity	0.6283	NPC316108
Remote Similarity	0.6273	NPC3210
Remote Similarity	0.627	NPC187036
Remote Similarity	0.625	NPC474430
Remote Similarity	0.6228	NPC245259
Remote Similarity	0.6222	NPC476950
Remote Similarity	0.6214	NPC244738
Remote Similarity	0.6207	NPC477556
Remote Similarity	0.6202	NPC313449
Remote Similarity	0.6202	NPC254088
Remote Similarity	0.6198	NPC194390
Remote Similarity	0.6198	NPC113326
Remote Similarity	0.6198	NPC88267
Remote Similarity	0.6198	NPC224610
Remote Similarity	0.6187	NPC313352
Remote Similarity	0.6183	NPC316582
Remote Similarity	0.6179	NPC172170
Remote Similarity	0.6176	NPC197680
Remote Similarity	0.6176	NPC259098
Remote Similarity	0.6154	NPC81561
Remote Similarity	0.6142	NPC314141
Remote Similarity	0.6142	NPC296163
Remote Similarity	0.6136	NPC215519
Remote Similarity	0.6134	NPC323726
Remote Similarity	0.6131	NPC314431
Remote Similarity	0.6131	NPC280807
Remote Similarity	0.6131	NPC472245
Remote Similarity	0.6129	NPC302790
Remote Similarity	0.6129	NPC164802
Remote Similarity	0.6124	NPC313673
Remote Similarity	0.6102	NPC311242
Remote Similarity	0.6098	NPC274089
Remote Similarity	0.6098	NPC191215
Remote Similarity	0.6091	NPC474088
Remote Similarity	0.609	NPC39818
Remote Similarity	0.6087	NPC226438
Remote Similarity	0.6077	NPC148140
Remote Similarity	0.6074	NPC122718
Remote Similarity	0.6067	NPC216713
Remote Similarity	0.6061	NPC258531
Remote Similarity	0.6061	NPC112373
Remote Similarity	0.6061	NPC161956
Remote Similarity	0.6058	NPC278451
Remote Similarity	0.6053	NPC173991
Remote Similarity	0.6048	NPC79618
Remote Similarity	0.6047	NPC288232
Remote Similarity	0.6045	NPC328683
Remote Similarity	0.6045	NPC283130
Remote Similarity	0.6042	NPC316202
Remote Similarity	0.604	NPC52330
Remote Similarity	0.6038	NPC271642
Remote Similarity	0.6033	NPC291610
Remote Similarity	0.6018	NPC53492
Remote Similarity	0.6015	NPC103292
Remote Similarity	0.6014	NPC129042
Remote Similarity	0.6014	NPC187231
Remote Similarity	0.6014	NPC300315
Remote Similarity	0.6	NPC32312
Remote Similarity	0.6	NPC475450
Remote Similarity	0.6	NPC172128
Remote Similarity	0.5986	NPC470824
Remote Similarity	0.5985	NPC291962
Remote Similarity	0.5985	NPC177684
Remote Similarity	0.5985	NPC476140
Remote Similarity	0.5984	NPC475013
Remote Similarity	0.5983	NPC300455
Remote Similarity	0.5981	NPC98269
Remote Similarity	0.5981	NPC325662
Remote Similarity	0.5965	NPC262393
Remote Similarity	0.5959	NPC314287
Remote Similarity	0.5956	NPC472244
Remote Similarity	0.5956	NPC470343
Remote Similarity	0.5948	NPC470926
Remote Similarity	0.5944	NPC477557
Remote Similarity	0.5944	NPC166667
Remote Similarity	0.5943	NPC98976
Remote Similarity	0.594	NPC279385
Remote Similarity	0.594	NPC179605
Remote Similarity	0.5935	NPC275467
Remote Similarity	0.5935	NPC469974
Remote Similarity	0.5933	NPC124005
Remote Similarity	0.5933	NPC187951
Remote Similarity	0.5929	NPC475428
Remote Similarity	0.5929	NPC476685
Remote Similarity	0.5929	NPC476689
Remote Similarity	0.5929	NPC53044
Remote Similarity	0.5929	NPC476687
Remote Similarity	0.5922	NPC5324
Remote Similarity	0.5918	NPC472103
Remote Similarity	0.5909	NPC231986
Remote Similarity	0.5909	NPC242628
Remote Similarity	0.5906	NPC474149
Remote Similarity	0.5903	NPC83214
Remote Similarity	0.5902	NPC239854
Remote Similarity	0.59	NPC45756
Remote Similarity	0.5891	NPC476048
Remote Similarity	0.589	NPC477155
Remote Similarity	0.5887	NPC474559
Remote Similarity	0.5878	NPC116519
Remote Similarity	0.5878	NPC242556
Remote Similarity	0.5868	NPC12730
Remote Similarity	0.5867	NPC471957
Remote Similarity	0.5865	NPC226143
Remote Similarity	0.5865	NPC54102
Remote Similarity	0.5865	NPC162689
Remote Similarity	0.5857	NPC473587
Remote Similarity	0.5847	NPC469330
Remote Similarity	0.5846	NPC471318
Remote Similarity	0.5845	NPC184437
Remote Similarity	0.5844	NPC184476
Remote Similarity	0.584	NPC327481
Remote Similarity	0.584	NPC473498
Remote Similarity	0.5839	NPC472100
Remote Similarity	0.5839	NPC470579
Remote Similarity	0.5839	NPC205946
Remote Similarity	0.5833	NPC89489
Remote Similarity	0.5833	NPC476566
Remote Similarity	0.5826	NPC297532
Remote Similarity	0.5822	NPC468984
Remote Similarity	0.5818	NPC475573
Remote Similarity	0.5818	NPC192623
Remote Similarity	0.5818	NPC475289
Remote Similarity	0.5814	NPC474584
Remote Similarity	0.5811	NPC470822
Remote Similarity	0.5811	NPC311330
Remote Similarity	0.5806	NPC104345
Remote Similarity	0.5804	NPC104070
Remote Similarity	0.5804	NPC119677
Remote Similarity	0.58	NPC13470
Remote Similarity	0.58	NPC254798
Remote Similarity	0.5798	NPC108339
Remote Similarity	0.5794	NPC76327
Remote Similarity	0.5794	NPC142297
Remote Similarity	0.5794	NPC434
Remote Similarity	0.5789	NPC24678
Remote Similarity	0.5789	NPC105818
Remote Similarity	0.5786	NPC473762
Remote Similarity	0.5786	NPC9856
Remote Similarity	0.5786	NPC226662
Remote Similarity	0.578	NPC12857
Remote Similarity	0.5779	NPC114808

Drug Structure

NPD7156 OpenBabel08211711362D 32 32 0 0 0 0 0 0 0 0999 V2000 -10.0774 9.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 -2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2376 10.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3978 9.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3978 8.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5580 8.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5580 7.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7183 6.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7183 5.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8785 5.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8785 4.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 3.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 2.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1989 2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 -0.9697 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 -4.1989 1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3591 -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 -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 -2.5193 -0.4848 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 -0.8398 0.4848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 -1.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3591 0.9697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3591 -1.9394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 21 31 1 0 0 0 0 22 27 1 0 0 0 0 22 31 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 28 2 0 0 0 0 26 28 1 0 0 0 0 27 29 2 3 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001080
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	447.35
ALogP	-1.9401
MLogP	4.21
XLogP	12.701
HDA	2
HBD	1
Rotatable Bonds	24
TPSA	57.89
RO5 Violation	2