NPASS drugs

Drug Information

Drug ID:	NPD3056
Drug Name:
Molecular Formula:	C18H23NO3
Canonical SMILES:	OC[C@@H]([C@@H](c1ccccc1)O)N[C@H](COc1ccccc1)C
Standard InCHI:	InChI=1S/C18H23NO3/c1-14(13-22-16-10-6-3-7-11-16)19-17(12-20)18(21)15-8-4-2-5-9-15/h2-11,14,17-21H,12-13H2,1H3/t14-,17-,18+/m0/s1
Standard InCHIKey:	DQAFKLGCFBLEOM-JCGIZDLHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3056

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	103
0.1-0.2	750
0.2-0.3	3096
0.3-0.4	9461
0.4-0.5	4008
0.5-0.6	9165
0.6-0.7	3997
0.7-0.8	291
0.8-0.85	14
0.85-0.9	5
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
High Similarity	0.8682	NPC136112
High Similarity	0.8682	NPC320242
High Similarity	0.8682	NPC141739
High Similarity	0.8529	NPC231163
High Similarity	0.8529	NPC318591
Intermediate Similarity	0.8433	NPC247018
Intermediate Similarity	0.8433	NPC307123
Intermediate Similarity	0.8433	NPC97870
Intermediate Similarity	0.8385	NPC328267
Intermediate Similarity	0.8273	NPC212850
Intermediate Similarity	0.8273	NPC189724
Intermediate Similarity	0.8273	NPC83289
Intermediate Similarity	0.824	NPC26524
Intermediate Similarity	0.8214	NPC204546
Intermediate Similarity	0.8182	NPC245974
Intermediate Similarity	0.8077	NPC263835
Intermediate Similarity	0.8045	NPC62101
Intermediate Similarity	0.8045	NPC95733
Intermediate Similarity	0.8042	NPC247298
Intermediate Similarity	0.7985	NPC29477
Intermediate Similarity	0.797	NPC211218
Intermediate Similarity	0.7969	NPC10286
Intermediate Similarity	0.7969	NPC213
Intermediate Similarity	0.792	NPC24777
Intermediate Similarity	0.7899	NPC471953
Intermediate Similarity	0.7879	NPC318357
Intermediate Similarity	0.7863	NPC43275
Intermediate Similarity	0.7846	NPC137096
Intermediate Similarity	0.784	NPC97811
Intermediate Similarity	0.7836	NPC307020
Intermediate Similarity	0.7805	NPC150254
Intermediate Similarity	0.7805	NPC304761
Intermediate Similarity	0.7805	NPC147000
Intermediate Similarity	0.7805	NPC226778
Intermediate Similarity	0.7803	NPC321133
Intermediate Similarity	0.78	NPC233926
Intermediate Similarity	0.777	NPC274732
Intermediate Similarity	0.7733	NPC203424
Intermediate Similarity	0.7733	NPC206372
Intermediate Similarity	0.7718	NPC47672
Intermediate Similarity	0.7704	NPC255253
Intermediate Similarity	0.7664	NPC322366
Intermediate Similarity	0.7664	NPC218323
Intermediate Similarity	0.7656	NPC21890
Intermediate Similarity	0.7642	NPC327226
Intermediate Similarity	0.7638	NPC474272
Intermediate Similarity	0.7619	NPC186469
Intermediate Similarity	0.7606	NPC237227
Intermediate Similarity	0.76	NPC470393
Intermediate Similarity	0.76	NPC42383
Intermediate Similarity	0.7594	NPC256369
Intermediate Similarity	0.7533	NPC60538
Intermediate Similarity	0.7533	NPC207824
Intermediate Similarity	0.752	NPC38079
Intermediate Similarity	0.752	NPC108875
Intermediate Similarity	0.7518	NPC470392
Intermediate Similarity	0.75	NPC193528
Intermediate Similarity	0.75	NPC298486
Intermediate Similarity	0.75	NPC290566
Intermediate Similarity	0.75	NPC145638
Intermediate Similarity	0.75	NPC471314
Intermediate Similarity	0.75	NPC471315
Intermediate Similarity	0.7483	NPC63628
Intermediate Similarity	0.7483	NPC178466
Intermediate Similarity	0.7468	NPC160931
Intermediate Similarity	0.7468	NPC37205
Intermediate Similarity	0.7451	NPC156311
Intermediate Similarity	0.7448	NPC317741
Intermediate Similarity	0.7448	NPC318984
Intermediate Similarity	0.7448	NPC282087
Intermediate Similarity	0.7448	NPC241086
Intermediate Similarity	0.7448	NPC328137
Intermediate Similarity	0.7448	NPC318028
Intermediate Similarity	0.7448	NPC259800
Intermediate Similarity	0.7447	NPC329595
Intermediate Similarity	0.7447	NPC326599
Intermediate Similarity	0.744	NPC192596
Intermediate Similarity	0.7436	NPC158900
Intermediate Similarity	0.7434	NPC76213
Intermediate Similarity	0.7434	NPC277669
Intermediate Similarity	0.7419	NPC214200
Intermediate Similarity	0.7419	NPC228400
Intermediate Similarity	0.7402	NPC92623
Intermediate Similarity	0.7402	NPC135464
Intermediate Similarity	0.7402	NPC113457
Intermediate Similarity	0.7398	NPC290515
Intermediate Similarity	0.7398	NPC108606
Intermediate Similarity	0.7398	NPC164514
Intermediate Similarity	0.7398	NPC226096
Intermediate Similarity	0.7398	NPC303611
Intermediate Similarity	0.7397	NPC168861
Intermediate Similarity	0.7394	NPC208757
Intermediate Similarity	0.7389	NPC254700
Intermediate Similarity	0.7383	NPC313414
Intermediate Similarity	0.7379	NPC14600
Intermediate Similarity	0.7379	NPC312770
Intermediate Similarity	0.7379	NPC214988
Intermediate Similarity	0.7379	NPC160607
Intermediate Similarity	0.7379	NPC204848
Intermediate Similarity	0.7379	NPC41473
Intermediate Similarity	0.7365	NPC78530
Intermediate Similarity	0.7364	NPC292758
Intermediate Similarity	0.7364	NPC65855
Intermediate Similarity	0.736	NPC51633
Intermediate Similarity	0.7355	NPC29647
Intermediate Similarity	0.7351	NPC76412
Intermediate Similarity	0.7344	NPC194034
Intermediate Similarity	0.7342	NPC293871
Intermediate Similarity	0.7342	NPC124433
Intermediate Similarity	0.7338	NPC477564
Intermediate Similarity	0.7338	NPC2295
Intermediate Similarity	0.7329	NPC326860
Intermediate Similarity	0.7329	NPC197239
Intermediate Similarity	0.7329	NPC299583
Intermediate Similarity	0.7323	NPC233396
Intermediate Similarity	0.7323	NPC154899
Intermediate Similarity	0.7319	NPC140359
Intermediate Similarity	0.7319	NPC217277
Intermediate Similarity	0.7319	NPC13020
Intermediate Similarity	0.7308	NPC95977
Intermediate Similarity	0.7308	NPC79328
Intermediate Similarity	0.7308	NPC46844
Intermediate Similarity	0.7305	NPC471321
Intermediate Similarity	0.7305	NPC471306
Intermediate Similarity	0.7299	NPC211992
Intermediate Similarity	0.7293	NPC303370
Intermediate Similarity	0.7292	NPC470441
Intermediate Similarity	0.7286	NPC301713
Intermediate Similarity	0.7286	NPC323775
Intermediate Similarity	0.7286	NPC236347
Intermediate Similarity	0.7285	NPC277857
Intermediate Similarity	0.7285	NPC115144
Intermediate Similarity	0.728	NPC316797
Intermediate Similarity	0.7279	NPC160120
Intermediate Similarity	0.7279	NPC41801
Intermediate Similarity	0.7279	NPC471308
Intermediate Similarity	0.7279	NPC477837
Intermediate Similarity	0.7279	NPC477838
Intermediate Similarity	0.7279	NPC289330
Intermediate Similarity	0.7279	NPC17388
Intermediate Similarity	0.7279	NPC53596
Intermediate Similarity	0.7273	NPC118419
Intermediate Similarity	0.7267	NPC17760
Intermediate Similarity	0.7266	NPC293701
Intermediate Similarity	0.7266	NPC114901
Intermediate Similarity	0.7266	NPC48990
Intermediate Similarity	0.726	NPC474673
Intermediate Similarity	0.7259	NPC283616
Intermediate Similarity	0.7258	NPC313918
Intermediate Similarity	0.7252	NPC166837
Intermediate Similarity	0.725	NPC195392
Intermediate Similarity	0.7246	NPC36016
Intermediate Similarity	0.7246	NPC188997
Intermediate Similarity	0.7246	NPC100099
Intermediate Similarity	0.7237	NPC471032
Intermediate Similarity	0.7237	NPC470935
Intermediate Similarity	0.7234	NPC251571
Intermediate Similarity	0.723	NPC323204
Intermediate Similarity	0.7226	NPC56635
Intermediate Similarity	0.7219	NPC132771
Intermediate Similarity	0.7214	NPC81641
Intermediate Similarity	0.7206	NPC163036
Intermediate Similarity	0.7206	NPC283760
Intermediate Similarity	0.7203	NPC114102
Intermediate Similarity	0.72	NPC100870
Intermediate Similarity	0.72	NPC294249
Intermediate Similarity	0.7194	NPC261992
Intermediate Similarity	0.7194	NPC38761
Intermediate Similarity	0.7194	NPC76465
Intermediate Similarity	0.7188	NPC8302
Intermediate Similarity	0.7185	NPC323948
Intermediate Similarity	0.7185	NPC120075
Intermediate Similarity	0.7183	NPC283079
Intermediate Similarity	0.7183	NPC155838
Intermediate Similarity	0.7174	NPC127389
Intermediate Similarity	0.7174	NPC290451
Intermediate Similarity	0.7164	NPC301321
Intermediate Similarity	0.7163	NPC276212
Intermediate Similarity	0.7154	NPC75440
Intermediate Similarity	0.7154	NPC20142
Intermediate Similarity	0.7154	NPC201959
Intermediate Similarity	0.7154	NPC215351
Intermediate Similarity	0.7153	NPC214869
Intermediate Similarity	0.7152	NPC9373
Intermediate Similarity	0.7152	NPC185838
Intermediate Similarity	0.7152	NPC22014
Intermediate Similarity	0.7143	NPC86502
Intermediate Similarity	0.7143	NPC109822
Intermediate Similarity	0.7143	NPC94276
Intermediate Similarity	0.7143	NPC246648
Intermediate Similarity	0.7143	NPC134195
Intermediate Similarity	0.7143	NPC106914
Intermediate Similarity	0.7143	NPC469711
Intermediate Similarity	0.7143	NPC197351
Intermediate Similarity	0.7143	NPC253429
Intermediate Similarity	0.7133	NPC195749
Intermediate Similarity	0.7133	NPC35961
Intermediate Similarity	0.7133	NPC262641
Intermediate Similarity	0.7133	NPC52029
Intermediate Similarity	0.7132	NPC474214

Drug Structure

NPD3056 OpenBabel08211702562D 25 26 0 0 1 0 0 0 0 0999 V2000 0.8660 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 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 -0.8660 1.5000 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 6.0622 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 -0.0000 1.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 1.0000 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 3.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 1 1 6 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 16 22 1 0 0 0 0 17 12 1 6 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 6 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006311
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918180
ChEBI
CAS Number

Drug Properties

Molecular Weight	301.17
ALogP	-1.5718
MLogP	3
XLogP	4.201
HDA	3
HBD	3
Rotatable Bonds	11
TPSA	61.72
RO5 Violation	0