NPASS drugs

Drug Information

Drug ID:	NPD7773
Drug Name:	Amelubant
Molecular Formula:	C33H34N2O5
Canonical SMILES:	CCOC(=O)N=C(c1ccc(cc1)OCc1cccc(c1)COc1ccc(cc1)C(c1ccc(cc1)O)(C)C)N
Standard InCHI:	InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37)
Standard InCHIKey:	SBVYURPQULDJTI-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7773

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	153
0.1-0.2	1082
0.2-0.3	2641
0.3-0.4	9036
0.4-0.5	3998
0.5-0.6	9906
0.6-0.7	4015
0.7-0.8	59
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	0.7602	NPC90984
Intermediate Similarity	0.7531	NPC313414
Intermediate Similarity	0.7346	NPC222039
Intermediate Similarity	0.7346	NPC100478
Intermediate Similarity	0.7326	NPC179250
Intermediate Similarity	0.7326	NPC50380
Intermediate Similarity	0.7321	NPC275027
Intermediate Similarity	0.7312	NPC471522
Intermediate Similarity	0.7296	NPC184269
Intermediate Similarity	0.7288	NPC474902
Intermediate Similarity	0.7273	NPC29477
Intermediate Similarity	0.7267	NPC470308
Intermediate Similarity	0.7267	NPC43275
Intermediate Similarity	0.7267	NPC470307
Intermediate Similarity	0.7235	NPC107602
Intermediate Similarity	0.7219	NPC18614
Intermediate Similarity	0.7219	NPC263835
Intermediate Similarity	0.7212	NPC5462
Intermediate Similarity	0.7209	NPC22014
Intermediate Similarity	0.7186	NPC471032
Intermediate Similarity	0.7186	NPC470935
Intermediate Similarity	0.7176	NPC56635
Intermediate Similarity	0.716	NPC52475
Intermediate Similarity	0.7126	NPC115144
Intermediate Similarity	0.7126	NPC277857
Intermediate Similarity	0.7097	NPC95733
Intermediate Similarity	0.7097	NPC62101
Intermediate Similarity	0.7095	NPC474919
Intermediate Similarity	0.7081	NPC476616
Intermediate Similarity	0.7081	NPC476615
Intermediate Similarity	0.7081	NPC476617
Intermediate Similarity	0.7078	NPC471314
Intermediate Similarity	0.7078	NPC471315
Intermediate Similarity	0.7073	NPC221134
Intermediate Similarity	0.7066	NPC245974
Intermediate Similarity	0.7059	NPC476565
Intermediate Similarity	0.7059	NPC127402
Intermediate Similarity	0.7052	NPC206736
Intermediate Similarity	0.7052	NPC195766
Intermediate Similarity	0.7051	NPC133407
Intermediate Similarity	0.7051	NPC28476
Intermediate Similarity	0.7048	NPC247298
Intermediate Similarity	0.7041	NPC182119
Intermediate Similarity	0.7039	NPC475215
Intermediate Similarity	0.7039	NPC108434
Intermediate Similarity	0.7037	NPC125579
Intermediate Similarity	0.7032	NPC211218
Intermediate Similarity	0.7025	NPC471064
Intermediate Similarity	0.7012	NPC24635
Intermediate Similarity	0.7006	NPC240841
Intermediate Similarity	0.7006	NPC256012
Intermediate Similarity	0.7006	NPC317272
Intermediate Similarity	0.7006	NPC268503
Intermediate Similarity	0.7006	NPC42549
Intermediate Similarity	0.7006	NPC250846
Intermediate Similarity	0.7005	NPC223236
Intermediate Similarity	0.7005	NPC318805
Intermediate Similarity	0.7005	NPC259350
Intermediate Similarity	0.7005	NPC41122
Remote Similarity	0.6981	NPC93962
Remote Similarity	0.6978	NPC314025
Remote Similarity	0.6977	NPC140915
Remote Similarity	0.6977	NPC305700
Remote Similarity	0.6977	NPC10221
Remote Similarity	0.6977	NPC187028
Remote Similarity	0.6977	NPC18249
Remote Similarity	0.6977	NPC197741
Remote Similarity	0.6968	NPC150026
Remote Similarity	0.6968	NPC255026
Remote Similarity	0.6968	NPC174977
Remote Similarity	0.6964	NPC132771
Remote Similarity	0.6949	NPC470936
Remote Similarity	0.6947	NPC234318
Remote Similarity	0.6941	NPC114659
Remote Similarity	0.6941	NPC139699
Remote Similarity	0.6937	NPC254000
Remote Similarity	0.6936	NPC115203
Remote Similarity	0.6932	NPC71205
Remote Similarity	0.6931	NPC85381
Remote Similarity	0.6928	NPC470372
Remote Similarity	0.6918	NPC38664
Remote Similarity	0.6918	NPC53986
Remote Similarity	0.6914	NPC211352
Remote Similarity	0.6909	NPC260842
Remote Similarity	0.6905	NPC475492
Remote Similarity	0.6899	NPC17837
Remote Similarity	0.6899	NPC304630
Remote Similarity	0.6898	NPC283207
Remote Similarity	0.6894	NPC164804
Remote Similarity	0.6894	NPC244888
Remote Similarity	0.6894	NPC211413
Remote Similarity	0.6894	NPC68205
Remote Similarity	0.6894	NPC471953
Remote Similarity	0.6894	NPC473309
Remote Similarity	0.6894	NPC471517
Remote Similarity	0.6894	NPC293203
Remote Similarity	0.6894	NPC118683
Remote Similarity	0.6894	NPC214869
Remote Similarity	0.6883	NPC289330
Remote Similarity	0.6883	NPC17388
Remote Similarity	0.6883	NPC160120
Remote Similarity	0.6883	NPC53596
Remote Similarity	0.6883	NPC471308
Remote Similarity	0.6882	NPC16357
Remote Similarity	0.6882	NPC302245
Remote Similarity	0.6882	NPC95426
Remote Similarity	0.6879	NPC212699
Remote Similarity	0.6879	NPC207675
Remote Similarity	0.6875	NPC134360
Remote Similarity	0.6867	NPC110699
Remote Similarity	0.6867	NPC106055
Remote Similarity	0.6865	NPC476202
Remote Similarity	0.6864	NPC274960
Remote Similarity	0.6864	NPC43716
Remote Similarity	0.6864	NPC475719
Remote Similarity	0.6864	NPC101255
Remote Similarity	0.6864	NPC143120
Remote Similarity	0.6864	NPC473909
Remote Similarity	0.6862	NPC206900
Remote Similarity	0.6855	NPC251571
Remote Similarity	0.6852	NPC285078
Remote Similarity	0.6852	NPC313737
Remote Similarity	0.6852	NPC169766
Remote Similarity	0.6852	NPC6854
Remote Similarity	0.6851	NPC88378
Remote Similarity	0.6851	NPC211713
Remote Similarity	0.6848	NPC314656
Remote Similarity	0.6848	NPC314213
Remote Similarity	0.6848	NPC299583
Remote Similarity	0.6848	NPC469831
Remote Similarity	0.6845	NPC139783
Remote Similarity	0.6845	NPC65312
Remote Similarity	0.6842	NPC77359
Remote Similarity	0.6842	NPC256124
Remote Similarity	0.6835	NPC17809
Remote Similarity	0.6835	NPC188022
Remote Similarity	0.6835	NPC81641
Remote Similarity	0.6835	NPC102540
Remote Similarity	0.6835	NPC103420
Remote Similarity	0.6835	NPC285040
Remote Similarity	0.6832	NPC114102
Remote Similarity	0.6832	NPC249425
Remote Similarity	0.6829	NPC35630
Remote Similarity	0.6829	NPC11727
Remote Similarity	0.6829	NPC15109
Remote Similarity	0.6826	NPC472792
Remote Similarity	0.6826	NPC100482
Remote Similarity	0.6826	NPC472791
Remote Similarity	0.6826	NPC277331
Remote Similarity	0.6824	NPC471608
Remote Similarity	0.6824	NPC14468
Remote Similarity	0.6818	NPC163036
Remote Similarity	0.6818	NPC256369
Remote Similarity	0.6816	NPC223077
Remote Similarity	0.6816	NPC195392
Remote Similarity	0.6816	NPC193853
Remote Similarity	0.6816	NPC56887
Remote Similarity	0.6813	NPC274717
Remote Similarity	0.6811	NPC315913
Remote Similarity	0.6811	NPC286119
Remote Similarity	0.6811	NPC195538
Remote Similarity	0.6811	NPC469829
Remote Similarity	0.6811	NPC257269
Remote Similarity	0.681	NPC77196
Remote Similarity	0.681	NPC92805
Remote Similarity	0.681	NPC218530
Remote Similarity	0.6809	NPC275680
Remote Similarity	0.6809	NPC22115
Remote Similarity	0.6807	NPC83289
Remote Similarity	0.6807	NPC212850
Remote Similarity	0.6807	NPC189724
Remote Similarity	0.6805	NPC84684
Remote Similarity	0.6805	NPC208994
Remote Similarity	0.6805	NPC185388
Remote Similarity	0.6805	NPC238216
Remote Similarity	0.6802	NPC265473
Remote Similarity	0.6802	NPC276665
Remote Similarity	0.68	NPC25084
Remote Similarity	0.68	NPC247639
Remote Similarity	0.6798	NPC475393
Remote Similarity	0.6792	NPC283049
Remote Similarity	0.6792	NPC26879
Remote Similarity	0.6792	NPC230479
Remote Similarity	0.6792	NPC50315
Remote Similarity	0.6792	NPC301713
Remote Similarity	0.6792	NPC276212
Remote Similarity	0.6791	NPC469830
Remote Similarity	0.6791	NPC249996
Remote Similarity	0.679	NPC17343
Remote Similarity	0.679	NPC130595
Remote Similarity	0.679	NPC181497
Remote Similarity	0.679	NPC228369
Remote Similarity	0.679	NPC12875
Remote Similarity	0.679	NPC280653
Remote Similarity	0.679	NPC164574
Remote Similarity	0.679	NPC93882
Remote Similarity	0.679	NPC129784
Remote Similarity	0.679	NPC196765
Remote Similarity	0.679	NPC244866
Remote Similarity	0.679	NPC206224

Drug Structure

NPD7773 OpenBabel08211712032D 43 46 0 0 0 0 0 0 0 0999 V2000 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 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 0.0000 -2.0000 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 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 -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 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 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 -0.8660 -1.5000 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 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 4.3301 -3.5000 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 1.7321 1.0000 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 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 23 1 0 0 0 0 7 24 2 0 0 0 0 8 16 1 0 0 0 0 8 25 2 0 0 0 0 9 17 2 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 2 0 0 0 0 11 15 2 0 0 0 0 11 26 1 0 0 0 0 12 18 1 0 0 0 0 12 27 2 0 0 0 0 13 19 2 0 0 0 0 13 27 1 0 0 0 0 14 28 2 0 0 0 0 15 28 1 0 0 0 0 16 29 2 0 0 0 0 17 29 1 0 0 0 0 18 30 2 0 0 0 0 19 30 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 25 31 1 0 0 0 0 26 33 1 0 0 0 0 27 33 1 0 0 0 0 28 36 1 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 3 0 0 0 32 35 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 34 41 1 0 0 0 0 34 42 1 0 0 0 0 36 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000042
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60096302
ChEBI
CAS Number

Drug Properties

Molecular Weight	538.25
ALogP	-0.1739
MLogP	4.32
XLogP	9.19
HDA	4
HBD	2
Rotatable Bonds	17
TPSA	103.37
RO5 Violation	2