NPASS drugs

Drug Information

Drug ID:	NPD3033
Drug Name:	Robalzotan
Molecular Formula:	C18H23FN2O2
Canonical SMILES:	OC(=N)c1ccc(c2c1C[C@H](CO2)N(C1CCC1)C1CCC1)F
Standard InCHI:	InChI=1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/t13-/m1/s1
Standard InCHIKey:	MQTUXRKNJYPMCG-CYBMUJFWSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3033

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	184
0.1-0.2	1130
0.2-0.3	5984
0.3-0.4	7063
0.4-0.5	6110
0.5-0.6	9240
0.6-0.7	1149
0.7-0.8	30
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	0.7355	NPC231163
Intermediate Similarity	0.7355	NPC318591
Intermediate Similarity	0.716	NPC476151
Intermediate Similarity	0.7152	NPC189724
Intermediate Similarity	0.7152	NPC212850
Intermediate Similarity	0.7152	NPC83289
Intermediate Similarity	0.7143	NPC185838
Intermediate Similarity	0.7073	NPC477565
Intermediate Similarity	0.7073	NPC207824
Intermediate Similarity	0.7073	NPC60538
Intermediate Similarity	0.7073	NPC103379
Intermediate Similarity	0.7055	NPC191376
Intermediate Similarity	0.7055	NPC179825
Intermediate Similarity	0.7055	NPC321505
Intermediate Similarity	0.7045	NPC283999
Intermediate Similarity	0.7044	NPC477838
Intermediate Similarity	0.7044	NPC477837
Intermediate Similarity	0.7035	NPC124657
Intermediate Similarity	0.7032	NPC97870
Intermediate Similarity	0.7032	NPC247018
Intermediate Similarity	0.7032	NPC307123
Intermediate Similarity	0.7024	NPC29647
Intermediate Similarity	0.7012	NPC246587
Intermediate Similarity	0.7012	NPC24233
Intermediate Similarity	0.7012	NPC476571
Intermediate Similarity	0.7012	NPC428
Intermediate Similarity	0.7012	NPC135538
Intermediate Similarity	0.7012	NPC147390
Intermediate Similarity	0.7006	NPC2295
Intermediate Similarity	0.7006	NPC477564
Remote Similarity	0.6994	NPC245974
Remote Similarity	0.6988	NPC76213
Remote Similarity	0.6988	NPC277669
Remote Similarity	0.6975	NPC247298
Remote Similarity	0.6975	NPC294249
Remote Similarity	0.6974	NPC136112
Remote Similarity	0.6974	NPC141739
Remote Similarity	0.6964	NPC184026
Remote Similarity	0.6964	NPC5238
Remote Similarity	0.6964	NPC295691
Remote Similarity	0.6964	NPC172765
Remote Similarity	0.6964	NPC127674
Remote Similarity	0.6964	NPC276588
Remote Similarity	0.6964	NPC54379
Remote Similarity	0.6964	NPC189266
Remote Similarity	0.6964	NPC193949
Remote Similarity	0.6964	NPC39701
Remote Similarity	0.6964	NPC278799
Remote Similarity	0.6964	NPC207757
Remote Similarity	0.6964	NPC469817
Remote Similarity	0.6964	NPC204828
Remote Similarity	0.6964	NPC110416
Remote Similarity	0.6964	NPC249797
Remote Similarity	0.6964	NPC2413
Remote Similarity	0.6959	NPC43275
Remote Similarity	0.6941	NPC92191
Remote Similarity	0.6941	NPC59028
Remote Similarity	0.6937	NPC314682
Remote Similarity	0.6928	NPC274026
Remote Similarity	0.6923	NPC323443
Remote Similarity	0.6923	NPC274732
Remote Similarity	0.6923	NPC180756
Remote Similarity	0.6919	NPC218614
Remote Similarity	0.6918	NPC253429
Remote Similarity	0.6913	NPC17388
Remote Similarity	0.6913	NPC160120
Remote Similarity	0.6913	NPC289330
Remote Similarity	0.6913	NPC263835
Remote Similarity	0.6913	NPC53596
Remote Similarity	0.6913	NPC471308
Remote Similarity	0.6897	NPC252960
Remote Similarity	0.6894	NPC328750
Remote Similarity	0.6894	NPC213206
Remote Similarity	0.6894	NPC474915
Remote Similarity	0.6894	NPC188163
Remote Similarity	0.6887	NPC471314
Remote Similarity	0.6887	NPC471315
Remote Similarity	0.6886	NPC476568
Remote Similarity	0.6882	NPC78359
Remote Similarity	0.6882	NPC79328
Remote Similarity	0.6882	NPC65490
Remote Similarity	0.6882	NPC40389
Remote Similarity	0.6882	NPC148014
Remote Similarity	0.6882	NPC315707
Remote Similarity	0.6863	NPC29477
Remote Similarity	0.6859	NPC476570
Remote Similarity	0.6857	NPC83198
Remote Similarity	0.6857	NPC66573
Remote Similarity	0.6857	NPC204908
Remote Similarity	0.6855	NPC131204
Remote Similarity	0.6855	NPC301050
Remote Similarity	0.6848	NPC51957
Remote Similarity	0.6848	NPC115144
Remote Similarity	0.6848	NPC277857
Remote Similarity	0.6848	NPC16107
Remote Similarity	0.6848	NPC210437
Remote Similarity	0.6848	NPC106295
Remote Similarity	0.6848	NPC476144
Remote Similarity	0.6845	NPC82285
Remote Similarity	0.6845	NPC133011
Remote Similarity	0.6839	NPC268503
Remote Similarity	0.6839	NPC195392
Remote Similarity	0.6839	NPC42549
Remote Similarity	0.6839	NPC256012
Remote Similarity	0.6839	NPC250846
Remote Similarity	0.6839	NPC240841
Remote Similarity	0.6839	NPC317272
Remote Similarity	0.6836	NPC152680
Remote Similarity	0.6836	NPC190783
Remote Similarity	0.6836	NPC232386
Remote Similarity	0.6836	NPC2314
Remote Similarity	0.6826	NPC220858
Remote Similarity	0.6826	NPC88249
Remote Similarity	0.6826	NPC192768
Remote Similarity	0.6826	NPC97221
Remote Similarity	0.6826	NPC151895
Remote Similarity	0.6824	NPC147091
Remote Similarity	0.6821	NPC211992
Remote Similarity	0.6821	NPC293871
Remote Similarity	0.6821	NPC124433
Remote Similarity	0.6821	NPC1229
Remote Similarity	0.6815	NPC471953
Remote Similarity	0.6807	NPC7467
Remote Similarity	0.6805	NPC475557
Remote Similarity	0.6802	NPC18402
Remote Similarity	0.6802	NPC166014
Remote Similarity	0.6802	NPC27410
Remote Similarity	0.68	NPC321133
Remote Similarity	0.6795	NPC160193
Remote Similarity	0.6784	NPC129603
Remote Similarity	0.678	NPC108434
Remote Similarity	0.678	NPC475215
Remote Similarity	0.6774	NPC85381
Remote Similarity	0.6763	NPC79402
Remote Similarity	0.6763	NPC80759
Remote Similarity	0.6759	NPC21890
Remote Similarity	0.6757	NPC41122
Remote Similarity	0.6757	NPC318805
Remote Similarity	0.6753	NPC320242
Remote Similarity	0.6744	NPC221864
Remote Similarity	0.6744	NPC216816
Remote Similarity	0.6743	NPC476573
Remote Similarity	0.6743	NPC81247
Remote Similarity	0.6743	NPC35627
Remote Similarity	0.6732	NPC217277
Remote Similarity	0.6732	NPC211218
Remote Similarity	0.6727	NPC130926
Remote Similarity	0.6726	NPC47672
Remote Similarity	0.6725	NPC247639
Remote Similarity	0.6725	NPC476443
Remote Similarity	0.6725	NPC25084
Remote Similarity	0.6725	NPC133817
Remote Similarity	0.6724	NPC233650
Remote Similarity	0.6724	NPC475393
Remote Similarity	0.6723	NPC474475
Remote Similarity	0.6711	NPC137096
Remote Similarity	0.671	NPC301713
Remote Similarity	0.6707	NPC128019
Remote Similarity	0.6707	NPC136860
Remote Similarity	0.6707	NPC476567
Remote Similarity	0.6706	NPC233926
Remote Similarity	0.6705	NPC81218
Remote Similarity	0.6705	NPC205421
Remote Similarity	0.6705	NPC97072
Remote Similarity	0.6705	NPC474931
Remote Similarity	0.6705	NPC12053
Remote Similarity	0.6705	NPC119649
Remote Similarity	0.6705	NPC271388
Remote Similarity	0.6705	NPC145832
Remote Similarity	0.6705	NPC158376
Remote Similarity	0.6705	NPC235143
Remote Similarity	0.6705	NPC306555
Remote Similarity	0.6705	NPC230956
Remote Similarity	0.6705	NPC215829
Remote Similarity	0.6705	NPC205255
Remote Similarity	0.6705	NPC117188
Remote Similarity	0.6705	NPC4304
Remote Similarity	0.6703	NPC476202
Remote Similarity	0.6703	NPC138083
Remote Similarity	0.6702	NPC234318
Remote Similarity	0.6688	NPC62101
Remote Similarity	0.6688	NPC95733
Remote Similarity	0.6687	NPC473934
Remote Similarity	0.6687	NPC470925
Remote Similarity	0.6686	NPC326316
Remote Similarity	0.6686	NPC284183
Remote Similarity	0.6686	NPC195766
Remote Similarity	0.6686	NPC121275
Remote Similarity	0.6686	NPC134858
Remote Similarity	0.6686	NPC206736
Remote Similarity	0.6686	NPC238530
Remote Similarity	0.6686	NPC209377
Remote Similarity	0.6686	NPC276944
Remote Similarity	0.6686	NPC4138
Remote Similarity	0.6686	NPC81733
Remote Similarity	0.6686	NPC232514
Remote Similarity	0.6685	NPC477640
Remote Similarity	0.6685	NPC225597
Remote Similarity	0.6685	NPC470739
Remote Similarity	0.6685	NPC99179

Drug Structure

NPD3033 OpenBabel08211702562D 25 28 0 0 1 0 0 0 0 0999 V2000 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0823 4.0391 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 1.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 3.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 3.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 2.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2779 1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 0.4824 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 -0.4483 2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 1.4483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0532 2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 3.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 -0.2941 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 3.8284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 4.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 0.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 4.7944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2426 5.2426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 21 1 0 0 0 0 12 21 1 0 0 0 0 13 21 1 1 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001228
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3055171
ChEBI
CAS Number

Drug Properties

Molecular Weight	318.17
ALogP	-1.548
MLogP	2.89
XLogP	3.483
HDA	3
HBD	2
Rotatable Bonds	6
TPSA	56.55
RO5 Violation	0