NPASS drugs

Drug Information

Drug ID:	NPD4127
Drug Name:
Molecular Formula:	C20H26N2OS
Canonical SMILES:	C=CCN1C[C@H](C)N(C[C@H]1C)[C@@H](c1cccc(c1)O)c1ccsc1
Standard InCHI:	InChI=1S/C20H26N2OS/c1-4-9-21-12-16(3)22(13-15(21)2)20(18-8-10-24-14-18)17-6-5-7-19(23)11-17/h4-8,10-11,14-16,20,23H,1,9,12-13H2,2-3H3/t15-,16+,20+/m1/s1
Standard InCHIKey:	FMBWMNKYNXVKPK-GUXCAODWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4127

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	203
0.1-0.2	1248
0.2-0.3	8452
0.3-0.4	4717
0.4-0.5	11629
0.5-0.6	4174
0.6-0.7	461
0.7-0.8	6
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	0.7095	NPC268763
Intermediate Similarity	0.7095	NPC66177
Intermediate Similarity	0.7095	NPC8305
Intermediate Similarity	0.7	NPC126859
Intermediate Similarity	0.7	NPC89769
Intermediate Similarity	0.7	NPC259665
Remote Similarity	0.6968	NPC170170
Remote Similarity	0.6968	NPC211468
Remote Similarity	0.6968	NPC219233
Remote Similarity	0.6939	NPC307020
Remote Similarity	0.6933	NPC124802
Remote Similarity	0.6923	NPC323123
Remote Similarity	0.6918	NPC185838
Remote Similarity	0.6842	NPC257390
Remote Similarity	0.6832	NPC476151
Remote Similarity	0.6832	NPC179825
Remote Similarity	0.6832	NPC321505
Remote Similarity	0.6832	NPC191376
Remote Similarity	0.6797	NPC300020
Remote Similarity	0.6797	NPC33338
Remote Similarity	0.6797	NPC302171
Remote Similarity	0.6795	NPC193528
Remote Similarity	0.679	NPC24233
Remote Similarity	0.679	NPC147390
Remote Similarity	0.679	NPC476571
Remote Similarity	0.679	NPC246587
Remote Similarity	0.679	NPC428
Remote Similarity	0.679	NPC135538
Remote Similarity	0.675	NPC83790
Remote Similarity	0.675	NPC128237
Remote Similarity	0.6748	NPC103379
Remote Similarity	0.6748	NPC477565
Remote Similarity	0.6741	NPC289381
Remote Similarity	0.6741	NPC155847
Remote Similarity	0.6733	NPC318965
Remote Similarity	0.6727	NPC26601
Remote Similarity	0.6646	NPC207824
Remote Similarity	0.6646	NPC125852
Remote Similarity	0.6646	NPC60538
Remote Similarity	0.6644	NPC471315
Remote Similarity	0.6644	NPC471314
Remote Similarity	0.6607	NPC147091
Remote Similarity	0.6606	NPC88249
Remote Similarity	0.6606	NPC151895
Remote Similarity	0.6606	NPC97221
Remote Similarity	0.6606	NPC192768
Remote Similarity	0.6606	NPC220858
Remote Similarity	0.6604	NPC314682
Remote Similarity	0.6596	NPC65855
Remote Similarity	0.6596	NPC292758
Remote Similarity	0.6581	NPC149379
Remote Similarity	0.657	NPC315388
Remote Similarity	0.6566	NPC76213
Remote Similarity	0.6566	NPC277669
Remote Similarity	0.6562	NPC328750
Remote Similarity	0.6562	NPC188163
Remote Similarity	0.6562	NPC213206
Remote Similarity	0.6562	NPC474915
Remote Similarity	0.6548	NPC127674
Remote Similarity	0.6548	NPC172765
Remote Similarity	0.6548	NPC276588
Remote Similarity	0.6548	NPC54379
Remote Similarity	0.6548	NPC469817
Remote Similarity	0.6548	NPC193949
Remote Similarity	0.6548	NPC39701
Remote Similarity	0.6548	NPC295691
Remote Similarity	0.6548	NPC5238
Remote Similarity	0.6548	NPC204828
Remote Similarity	0.6548	NPC278799
Remote Similarity	0.6548	NPC207757
Remote Similarity	0.6548	NPC110416
Remote Similarity	0.6548	NPC249797
Remote Similarity	0.6548	NPC2413
Remote Similarity	0.6548	NPC189266
Remote Similarity	0.6548	NPC184026
Remote Similarity	0.6541	NPC476989
Remote Similarity	0.6529	NPC111485
Remote Similarity	0.6527	NPC133011
Remote Similarity	0.6527	NPC82285
Remote Similarity	0.6522	NPC68055
Remote Similarity	0.6519	NPC131204
Remote Similarity	0.6519	NPC301050
Remote Similarity	0.651	NPC86966
Remote Similarity	0.651	NPC324702
Remote Similarity	0.6507	NPC82963
Remote Similarity	0.6506	NPC274026
Remote Similarity	0.6493	NPC76938
Remote Similarity	0.6488	NPC477564
Remote Similarity	0.6488	NPC2295
Remote Similarity	0.6485	NPC475959
Remote Similarity	0.6483	NPC118202
Remote Similarity	0.6479	NPC172046
Remote Similarity	0.6474	NPC238530
Remote Similarity	0.6474	NPC118419
Remote Similarity	0.6474	NPC276944
Remote Similarity	0.6474	NPC232514
Remote Similarity	0.6474	NPC134858
Remote Similarity	0.6471	NPC305717
Remote Similarity	0.6464	NPC149571
Remote Similarity	0.6463	NPC38458
Remote Similarity	0.6463	NPC311737
Remote Similarity	0.646	NPC470925
Remote Similarity	0.6447	NPC171372
Remote Similarity	0.6444	NPC32714
Remote Similarity	0.6444	NPC302235
Remote Similarity	0.6443	NPC53596
Remote Similarity	0.6443	NPC289330
Remote Similarity	0.6443	NPC160120
Remote Similarity	0.6443	NPC471308
Remote Similarity	0.6443	NPC17388
Remote Similarity	0.6443	NPC112823
Remote Similarity	0.6438	NPC317254
Remote Similarity	0.6434	NPC474149
Remote Similarity	0.6429	NPC172403
Remote Similarity	0.6424	NPC95075
Remote Similarity	0.6424	NPC90844
Remote Similarity	0.6424	NPC253883
Remote Similarity	0.6423	NPC275104
Remote Similarity	0.6418	NPC94139
Remote Similarity	0.6418	NPC210497
Remote Similarity	0.6418	NPC306884
Remote Similarity	0.6418	NPC162314
Remote Similarity	0.6418	NPC147284
Remote Similarity	0.6418	NPC3358
Remote Similarity	0.6416	NPC233650
Remote Similarity	0.6415	NPC416184
Remote Similarity	0.6412	NPC186063
Remote Similarity	0.6408	NPC96224
Remote Similarity	0.6408	NPC24101
Remote Similarity	0.6402	NPC189908
Remote Similarity	0.64	NPC298979
Remote Similarity	0.64	NPC210140
Remote Similarity	0.6395	NPC166014
Remote Similarity	0.6395	NPC205167
Remote Similarity	0.6395	NPC27410
Remote Similarity	0.6395	NPC249274
Remote Similarity	0.6391	NPC192
Remote Similarity	0.6391	NPC323336
Remote Similarity	0.6391	NPC326349
Remote Similarity	0.6383	NPC231705
Remote Similarity	0.6382	NPC217277
Remote Similarity	0.638	NPC136860
Remote Similarity	0.638	NPC128019
Remote Similarity	0.638	NPC476567
Remote Similarity	0.638	NPC297322
Remote Similarity	0.6379	NPC33507
Remote Similarity	0.6376	NPC268572
Remote Similarity	0.6369	NPC208757
Remote Similarity	0.6364	NPC258056
Remote Similarity	0.6352	NPC11147
Remote Similarity	0.6351	NPC283468
Remote Similarity	0.6351	NPC137096
Remote Similarity	0.6347	NPC219162
Remote Similarity	0.6346	NPC160193
Remote Similarity	0.6343	NPC42549
Remote Similarity	0.6343	NPC250846
Remote Similarity	0.6343	NPC317272
Remote Similarity	0.6343	NPC256012
Remote Similarity	0.6343	NPC268503
Remote Similarity	0.6343	NPC240841
Remote Similarity	0.6341	NPC16188
Remote Similarity	0.6341	NPC294249
Remote Similarity	0.6338	NPC142297
Remote Similarity	0.6337	NPC221864
Remote Similarity	0.6333	NPC321133
Remote Similarity	0.6325	NPC106295
Remote Similarity	0.6325	NPC51957
Remote Similarity	0.6325	NPC16107
Remote Similarity	0.6325	NPC476144
Remote Similarity	0.6325	NPC210437
Remote Similarity	0.6322	NPC1229
Remote Similarity	0.6316	NPC29647
Remote Similarity	0.6312	NPC313694
Remote Similarity	0.6312	NPC242159
Remote Similarity	0.6309	NPC85276
Remote Similarity	0.6309	NPC122009
Remote Similarity	0.6307	NPC150879
Remote Similarity	0.6303	NPC130926
Remote Similarity	0.6301	NPC271388
Remote Similarity	0.6301	NPC235143
Remote Similarity	0.6301	NPC205255
Remote Similarity	0.6301	NPC230956
Remote Similarity	0.6301	NPC97072
Remote Similarity	0.6301	NPC215829
Remote Similarity	0.6301	NPC119649
Remote Similarity	0.6294	NPC153690
Remote Similarity	0.6287	NPC7467
Remote Similarity	0.6286	NPC4138
Remote Similarity	0.6286	NPC178902
Remote Similarity	0.6286	NPC121275
Remote Similarity	0.6286	NPC284183
Remote Similarity	0.6282	NPC471306
Remote Similarity	0.6282	NPC471321
Remote Similarity	0.6279	NPC79328
Remote Similarity	0.6271	NPC130921
Remote Similarity	0.6267	NPC283760
Remote Similarity	0.6264	NPC80759
Remote Similarity	0.6264	NPC79402
Remote Similarity	0.6264	NPC94292
Remote Similarity	0.6259	NPC294741

Drug Structure

NPD4127 OpenBabel08211704332D 25 27 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 2.5981 0.5000 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 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 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 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 2.0878 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 -1.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 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 -0.8660 1.5000 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 -0.8660 0.5000 0.0000 C 0 0 1 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 0.0000 -0.0000 0.0000 N 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 -0.3660 3.0388 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 17 1 0 0 0 0 7 19 2 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 21 1 0 0 0 0 10 24 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 2 1 1 0 0 0 15 21 1 0 0 0 0 16 3 1 6 0 0 0 16 22 1 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 17 1 1 0 0 0 20 22 1 0 0 0 0 23 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016278
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9798143
ChEBI
CAS Number

Drug Properties

Molecular Weight	342.18
ALogP	0.8504
MLogP	3.22
XLogP	4.188
HDA	2
HBD	1
Rotatable Bonds	8
TPSA	54.95
RO5 Violation	0