NPASS drugs

Drug Information

Drug ID:	NPD3053
Drug Name:	Dobutamine Hydrochloride
Molecular Formula:	C18H23NO3.ClH
Canonical SMILES:	CC(CCc1ccc(cc1)O)NCCc1ccc(c(c1)O)O.Cl
Standard InCHI:	InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H
Standard InCHIKey:	BQKADKWNRWCIJL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3053

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	126
0.1-0.2	893
0.2-0.3	4405
0.3-0.4	8567
0.4-0.5	5058
0.5-0.6	8310
0.6-0.7	3026
0.7-0.8	469
0.8-0.85	23
0.85-0.9	11
0.9-0.95	2
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	0.9322	NPC85276
High Similarity	0.9187	NPC318965
High Similarity	0.8931	NPC219233
High Similarity	0.8931	NPC211468
High Similarity	0.8931	NPC170170
High Similarity	0.8864	NPC323123
High Similarity	0.8814	NPC146422
High Similarity	0.876	NPC33338
High Similarity	0.876	NPC302171
High Similarity	0.876	NPC300020
High Similarity	0.8672	NPC271808
High Similarity	0.8661	NPC236347
High Similarity	0.8661	NPC323775
Intermediate Similarity	0.8468	NPC268572
Intermediate Similarity	0.8455	NPC283468
Intermediate Similarity	0.8387	NPC122009
Intermediate Similarity	0.8361	NPC142599
Intermediate Similarity	0.831	NPC76213
Intermediate Similarity	0.831	NPC277669
Intermediate Similarity	0.8254	NPC115627
Intermediate Similarity	0.8254	NPC118522
Intermediate Similarity	0.8254	NPC169207
Intermediate Similarity	0.8194	NPC2295
Intermediate Similarity	0.8194	NPC477564
Intermediate Similarity	0.8169	NPC207824
Intermediate Similarity	0.8169	NPC60538
Intermediate Similarity	0.816	NPC137096
Intermediate Similarity	0.814	NPC140359
Intermediate Similarity	0.814	NPC13020
Intermediate Similarity	0.8071	NPC294249
Intermediate Similarity	0.8062	NPC298486
Intermediate Similarity	0.8051	NPC68055
Intermediate Similarity	0.8047	NPC284078
Intermediate Similarity	0.803	NPC145888
Intermediate Similarity	0.803	NPC161593
Intermediate Similarity	0.803	NPC16031
Intermediate Similarity	0.7951	NPC228343
Intermediate Similarity	0.7951	NPC254833
Intermediate Similarity	0.7926	NPC214869
Intermediate Similarity	0.7926	NPC149379
Intermediate Similarity	0.7926	NPC88667
Intermediate Similarity	0.7902	NPC191376
Intermediate Similarity	0.7902	NPC321505
Intermediate Similarity	0.7902	NPC179825
Intermediate Similarity	0.7899	NPC196479
Intermediate Similarity	0.7899	NPC193528
Intermediate Similarity	0.7895	NPC251571
Intermediate Similarity	0.7883	NPC6913
Intermediate Similarity	0.7868	NPC267237
Intermediate Similarity	0.7863	NPC318777
Intermediate Similarity	0.7857	NPC213
Intermediate Similarity	0.7857	NPC10286
Intermediate Similarity	0.7852	NPC114102
Intermediate Similarity	0.7847	NPC476571
Intermediate Similarity	0.7847	NPC246587
Intermediate Similarity	0.7847	NPC24233
Intermediate Similarity	0.7847	NPC135538
Intermediate Similarity	0.7847	NPC147390
Intermediate Similarity	0.7847	NPC428
Intermediate Similarity	0.7836	NPC155838
Intermediate Similarity	0.7833	NPC471511
Intermediate Similarity	0.782	NPC322366
Intermediate Similarity	0.7805	NPC55617
Intermediate Similarity	0.7805	NPC62258
Intermediate Similarity	0.7797	NPC125732
Intermediate Similarity	0.7793	NPC477565
Intermediate Similarity	0.7793	NPC103379
Intermediate Similarity	0.7778	NPC35961
Intermediate Similarity	0.7778	NPC195749
Intermediate Similarity	0.7778	NPC52029
Intermediate Similarity	0.7769	NPC239291
Intermediate Similarity	0.7762	NPC185838
Intermediate Similarity	0.7761	NPC153990
Intermediate Similarity	0.7752	NPC283760
Intermediate Similarity	0.7742	NPC147634
Intermediate Similarity	0.7742	NPC174096
Intermediate Similarity	0.7742	NPC120982
Intermediate Similarity	0.7742	NPC226401
Intermediate Similarity	0.7742	NPC79793
Intermediate Similarity	0.7731	NPC155847
Intermediate Similarity	0.7731	NPC223393
Intermediate Similarity	0.7731	NPC289381
Intermediate Similarity	0.773	NPC323204
Intermediate Similarity	0.7727	NPC307020
Intermediate Similarity	0.7724	NPC24101
Intermediate Similarity	0.7724	NPC96224
Intermediate Similarity	0.7721	NPC329595
Intermediate Similarity	0.7721	NPC326599
Intermediate Similarity	0.7712	NPC476573
Intermediate Similarity	0.7712	NPC35627
Intermediate Similarity	0.7712	NPC109955
Intermediate Similarity	0.7712	NPC81247
Intermediate Similarity	0.7705	NPC477814
Intermediate Similarity	0.7692	NPC252817
Intermediate Similarity	0.7687	NPC321561
Intermediate Similarity	0.7687	NPC301713
Intermediate Similarity	0.768	NPC187583
Intermediate Similarity	0.768	NPC179002
Intermediate Similarity	0.768	NPC257430
Intermediate Similarity	0.768	NPC297657
Intermediate Similarity	0.7664	NPC208757
Intermediate Similarity	0.766	NPC168861
Intermediate Similarity	0.7656	NPC82963
Intermediate Similarity	0.7655	NPC476151
Intermediate Similarity	0.7647	NPC121275
Intermediate Similarity	0.7647	NPC4138
Intermediate Similarity	0.7647	NPC89769
Intermediate Similarity	0.7647	NPC126859
Intermediate Similarity	0.7647	NPC259665
Intermediate Similarity	0.7647	NPC284183
Intermediate Similarity	0.7643	NPC253429
Intermediate Similarity	0.7643	NPC214988
Intermediate Similarity	0.763	NPC172403
Intermediate Similarity	0.763	NPC8305
Intermediate Similarity	0.763	NPC66177
Intermediate Similarity	0.763	NPC268763
Intermediate Similarity	0.763	NPC477839
Intermediate Similarity	0.7626	NPC11147
Intermediate Similarity	0.7619	NPC88249
Intermediate Similarity	0.7619	NPC97221
Intermediate Similarity	0.7619	NPC151895
Intermediate Similarity	0.7619	NPC192768
Intermediate Similarity	0.7619	NPC220858
Intermediate Similarity	0.76	NPC160931
Intermediate Similarity	0.76	NPC37205
Intermediate Similarity	0.7597	NPC120075
Intermediate Similarity	0.7597	NPC38458
Intermediate Similarity	0.7597	NPC311737
Intermediate Similarity	0.7581	NPC153690
Intermediate Similarity	0.7581	NPC233835
Intermediate Similarity	0.7571	NPC131204
Intermediate Similarity	0.7571	NPC301050
Intermediate Similarity	0.7561	NPC231705
Intermediate Similarity	0.7542	NPC107522
Intermediate Similarity	0.7541	NPC120719
Intermediate Similarity	0.7536	NPC130595
Intermediate Similarity	0.7536	NPC118419
Intermediate Similarity	0.7536	NPC93882
Intermediate Similarity	0.7533	NPC127674
Intermediate Similarity	0.7533	NPC249797
Intermediate Similarity	0.7533	NPC39701
Intermediate Similarity	0.7533	NPC189266
Intermediate Similarity	0.7533	NPC172765
Intermediate Similarity	0.7533	NPC5238
Intermediate Similarity	0.7533	NPC184026
Intermediate Similarity	0.7533	NPC295691
Intermediate Similarity	0.7533	NPC2413
Intermediate Similarity	0.7533	NPC193949
Intermediate Similarity	0.7533	NPC276588
Intermediate Similarity	0.7533	NPC204828
Intermediate Similarity	0.7533	NPC278799
Intermediate Similarity	0.7533	NPC207757
Intermediate Similarity	0.7533	NPC54379
Intermediate Similarity	0.7533	NPC110416
Intermediate Similarity	0.7533	NPC469817
Intermediate Similarity	0.7521	NPC110764
Intermediate Similarity	0.752	NPC290566
Intermediate Similarity	0.752	NPC258056
Intermediate Similarity	0.752	NPC145638
Intermediate Similarity	0.7518	NPC41473
Intermediate Similarity	0.7518	NPC14600
Intermediate Similarity	0.7518	NPC312770
Intermediate Similarity	0.7518	NPC262641
Intermediate Similarity	0.7518	NPC204848
Intermediate Similarity	0.7518	NPC160607
Intermediate Similarity	0.7516	NPC475215
Intermediate Similarity	0.7516	NPC108434
Intermediate Similarity	0.75	NPC118202
Intermediate Similarity	0.75	NPC142297
Intermediate Similarity	0.75	NPC186898
Intermediate Similarity	0.75	NPC120280
Intermediate Similarity	0.7483	NPC66518
Intermediate Similarity	0.7482	NPC6854
Intermediate Similarity	0.7482	NPC285078
Intermediate Similarity	0.7482	NPC313737
Intermediate Similarity	0.7482	NPC160692
Intermediate Similarity	0.7468	NPC477020
Intermediate Similarity	0.7468	NPC66341
Intermediate Similarity	0.7468	NPC192135
Intermediate Similarity	0.7465	NPC299583
Intermediate Similarity	0.7465	NPC231572
Intermediate Similarity	0.7464	NPC326966
Intermediate Similarity	0.7462	NPC610
Intermediate Similarity	0.7462	NPC200988
Intermediate Similarity	0.7462	NPC145023
Intermediate Similarity	0.7462	NPC175799
Intermediate Similarity	0.746	NPC474149
Intermediate Similarity	0.7459	NPC178902
Intermediate Similarity	0.7452	NPC109925
Intermediate Similarity	0.7452	NPC26240
Intermediate Similarity	0.7452	NPC477562
Intermediate Similarity	0.7452	NPC69712
Intermediate Similarity	0.7445	NPC124802
Intermediate Similarity	0.7445	NPC325651
Intermediate Similarity	0.7444	NPC211992
Intermediate Similarity	0.7442	NPC317254
Intermediate Similarity	0.7438	NPC29601
Intermediate Similarity	0.7429	NPC218530
Intermediate Similarity	0.7413	NPC314682
Intermediate Similarity	0.7405	NPC144343

Drug Structure

NPD3053 OpenBabel08211702562D 27 27 0 0 1 0 0 0 0 0999 V2000 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 -2.7385 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 14 2 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	301.17
ALogP	-1.7588
MLogP	3
XLogP	3.659
HDA	1
HBD	4
Rotatable Bonds	11
TPSA	72.72
RO5 Violation	0