NPASS drugs

Drug Information

Drug ID:	NPD6996
Drug Name:
Molecular Formula:	C28H28N2O3
Canonical SMILES:	COc1cc(CCc2ccc(cc2)c2cc3ccccc3c3=NCCn23)cc(c1OC)OC
Standard InCHI:	InChI=1S/C28H28N2O3/c1-31-25-16-20(17-26(32-2)27(25)33-3)9-8-19-10-12-21(13-11-19)24-18-22-6-4-5-7-23(22)28-29-14-15-30(24)28/h4-7,10-13,16-18H,8-9,14-15H2,1-3H3
Standard InCHIKey:	FKRBSORUVOGNEK-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6996

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	351
0.1-0.2	1415
0.2-0.3	6490
0.3-0.4	6199
0.4-0.5	5385
0.5-0.6	8883
0.6-0.7	1870
0.7-0.8	296
0.8-0.85	1
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	0.8	NPC476202
Intermediate Similarity	0.7944	NPC195538
Intermediate Similarity	0.7912	NPC249996
Intermediate Similarity	0.7865	NPC228040
Intermediate Similarity	0.7765	NPC476568
Intermediate Similarity	0.7738	NPC95075
Intermediate Similarity	0.7738	NPC90844
Intermediate Similarity	0.7738	NPC253883
Intermediate Similarity	0.7672	NPC234318
Intermediate Similarity	0.766	NPC85381
Intermediate Similarity	0.7647	NPC41122
Intermediate Similarity	0.7647	NPC318805
Intermediate Similarity	0.7647	NPC219162
Intermediate Similarity	0.7633	NPC144863
Intermediate Similarity	0.763	NPC244112
Intermediate Similarity	0.7616	NPC18614
Intermediate Similarity	0.7602	NPC265473
Intermediate Similarity	0.7602	NPC276665
Intermediate Similarity	0.7602	NPC13397
Intermediate Similarity	0.76	NPC216816
Intermediate Similarity	0.7584	NPC68328
Intermediate Similarity	0.7558	NPC127402
Intermediate Similarity	0.7558	NPC52475
Intermediate Similarity	0.7544	NPC92541
Intermediate Similarity	0.7529	NPC123323
Intermediate Similarity	0.7529	NPC107602
Intermediate Similarity	0.7514	NPC227060
Intermediate Similarity	0.7514	NPC10908
Intermediate Similarity	0.7514	NPC317439
Intermediate Similarity	0.7514	NPC198498
Intermediate Similarity	0.7514	NPC63646
Intermediate Similarity	0.7514	NPC276890
Intermediate Similarity	0.7514	NPC115284
Intermediate Similarity	0.7514	NPC317145
Intermediate Similarity	0.7514	NPC26601
Intermediate Similarity	0.7514	NPC76682
Intermediate Similarity	0.7485	NPC130941
Intermediate Similarity	0.7473	NPC251580
Intermediate Similarity	0.7473	NPC12424
Intermediate Similarity	0.7473	NPC41376
Intermediate Similarity	0.7473	NPC129518
Intermediate Similarity	0.7433	NPC219170
Intermediate Similarity	0.7433	NPC180253
Intermediate Similarity	0.7429	NPC93593
Intermediate Similarity	0.7429	NPC76079
Intermediate Similarity	0.7425	NPC314682
Intermediate Similarity	0.7423	NPC118419
Intermediate Similarity	0.7419	NPC276060
Intermediate Similarity	0.7418	NPC149090
Intermediate Similarity	0.7418	NPC19520
Intermediate Similarity	0.7418	NPC231371
Intermediate Similarity	0.7416	NPC247251
Intermediate Similarity	0.7414	NPC114124
Intermediate Similarity	0.7391	NPC293093
Intermediate Similarity	0.7389	NPC13916
Intermediate Similarity	0.7389	NPC264850
Intermediate Similarity	0.7381	NPC474915
Intermediate Similarity	0.7381	NPC213206
Intermediate Similarity	0.7381	NPC328750
Intermediate Similarity	0.7381	NPC188163
Intermediate Similarity	0.7377	NPC474051
Intermediate Similarity	0.7363	NPC168753
Intermediate Similarity	0.7363	NPC118274
Intermediate Similarity	0.736	NPC119649
Intermediate Similarity	0.736	NPC205255
Intermediate Similarity	0.736	NPC271388
Intermediate Similarity	0.736	NPC230956
Intermediate Similarity	0.736	NPC235143
Intermediate Similarity	0.7348	NPC204947
Intermediate Similarity	0.7348	NPC150879
Intermediate Similarity	0.7345	NPC206736
Intermediate Similarity	0.7345	NPC195766
Intermediate Similarity	0.7345	NPC476572
Intermediate Similarity	0.7345	NPC235628
Intermediate Similarity	0.7333	NPC169743
Intermediate Similarity	0.7333	NPC24465
Intermediate Similarity	0.733	NPC325871
Intermediate Similarity	0.733	NPC99659
Intermediate Similarity	0.7326	NPC299990
Intermediate Similarity	0.7326	NPC73492
Intermediate Similarity	0.7322	NPC239775
Intermediate Similarity	0.7318	NPC79402
Intermediate Similarity	0.7318	NPC60186
Intermediate Similarity	0.7318	NPC80759
Intermediate Similarity	0.7312	NPC475479
Intermediate Similarity	0.7312	NPC243454
Intermediate Similarity	0.731	NPC130926
Intermediate Similarity	0.7308	NPC66573
Intermediate Similarity	0.7303	NPC221864
Intermediate Similarity	0.7303	NPC7393
Intermediate Similarity	0.7302	NPC22928
Intermediate Similarity	0.7297	NPC265383
Intermediate Similarity	0.7294	NPC128019
Intermediate Similarity	0.7294	NPC476567
Intermediate Similarity	0.7294	NPC136860
Intermediate Similarity	0.7292	NPC471113
Intermediate Similarity	0.7289	NPC11147
Intermediate Similarity	0.7287	NPC302275
Intermediate Similarity	0.7273	NPC286119
Intermediate Similarity	0.7273	NPC239584
Intermediate Similarity	0.7273	NPC261388
Intermediate Similarity	0.7258	NPC260118
Intermediate Similarity	0.7257	NPC81733
Intermediate Similarity	0.7257	NPC326316
Intermediate Similarity	0.7256	NPC476570
Intermediate Similarity	0.7241	NPC211296
Intermediate Similarity	0.7241	NPC44869
Intermediate Similarity	0.7238	NPC225774
Intermediate Similarity	0.7236	NPC16249
Intermediate Similarity	0.7234	NPC30779
Intermediate Similarity	0.7234	NPC185639
Intermediate Similarity	0.7234	NPC42663
Intermediate Similarity	0.7234	NPC239824
Intermediate Similarity	0.7234	NPC15414
Intermediate Similarity	0.7234	NPC181796
Intermediate Similarity	0.7234	NPC8836
Intermediate Similarity	0.7234	NPC290582
Intermediate Similarity	0.7234	NPC229373
Intermediate Similarity	0.7234	NPC49075
Intermediate Similarity	0.7234	NPC217748
Intermediate Similarity	0.7234	NPC222661
Intermediate Similarity	0.7234	NPC223690
Intermediate Similarity	0.7234	NPC279228
Intermediate Similarity	0.7234	NPC251735
Intermediate Similarity	0.7234	NPC7715
Intermediate Similarity	0.7234	NPC285931
Intermediate Similarity	0.7234	NPC271013
Intermediate Similarity	0.7234	NPC182052
Intermediate Similarity	0.7234	NPC104196
Intermediate Similarity	0.7234	NPC328155
Intermediate Similarity	0.7234	NPC311973
Intermediate Similarity	0.7234	NPC290005
Intermediate Similarity	0.7234	NPC90998
Intermediate Similarity	0.7234	NPC54654
Intermediate Similarity	0.7234	NPC258657
Intermediate Similarity	0.7225	NPC210437
Intermediate Similarity	0.7225	NPC16107
Intermediate Similarity	0.7225	NPC476144
Intermediate Similarity	0.7225	NPC106295
Intermediate Similarity	0.7225	NPC51957
Intermediate Similarity	0.7219	NPC215747
Intermediate Similarity	0.7219	NPC192939
Intermediate Similarity	0.7213	NPC204908
Intermediate Similarity	0.7213	NPC83198
Intermediate Similarity	0.7209	NPC185838
Intermediate Similarity	0.7209	NPC5462
Intermediate Similarity	0.7207	NPC329837
Intermediate Similarity	0.7204	NPC112575
Intermediate Similarity	0.7202	NPC193528
Intermediate Similarity	0.7202	NPC29472
Intermediate Similarity	0.7198	NPC24264
Intermediate Similarity	0.7198	NPC219341
Intermediate Similarity	0.7198	NPC476432
Intermediate Similarity	0.7196	NPC167116
Intermediate Similarity	0.7196	NPC274716
Intermediate Similarity	0.7196	NPC254441
Intermediate Similarity	0.7191	NPC25084
Intermediate Similarity	0.7191	NPC477133
Intermediate Similarity	0.7191	NPC477132
Intermediate Similarity	0.7191	NPC186063
Intermediate Similarity	0.7191	NPC247639
Intermediate Similarity	0.7184	NPC475959
Intermediate Similarity	0.7184	NPC59907
Intermediate Similarity	0.7184	NPC37144
Intermediate Similarity	0.7184	NPC7467
Intermediate Similarity	0.7182	NPC233650
Intermediate Similarity	0.7181	NPC474506
Intermediate Similarity	0.7181	NPC32413
Intermediate Similarity	0.7181	NPC119579
Intermediate Similarity	0.7178	NPC172403
Intermediate Similarity	0.7168	NPC473934
Intermediate Similarity	0.7166	NPC190461
Intermediate Similarity	0.7166	NPC23219
Intermediate Similarity	0.716	NPC296898
Intermediate Similarity	0.7158	NPC302245
Intermediate Similarity	0.7158	NPC16357
Intermediate Similarity	0.7158	NPC247389
Intermediate Similarity	0.7158	NPC95426
Intermediate Similarity	0.715	NPC476565
Intermediate Similarity	0.7143	NPC302527
Intermediate Similarity	0.7143	NPC134858
Intermediate Similarity	0.7143	NPC167546
Intermediate Similarity	0.7143	NPC28425
Intermediate Similarity	0.7143	NPC16805
Intermediate Similarity	0.7135	NPC281581
Intermediate Similarity	0.7128	NPC311936
Intermediate Similarity	0.7128	NPC258695
Intermediate Similarity	0.7128	NPC470879
Intermediate Similarity	0.7128	NPC474507
Intermediate Similarity	0.7126	NPC476151
Intermediate Similarity	0.7126	NPC179825
Intermediate Similarity	0.7126	NPC321505
Intermediate Similarity	0.7126	NPC191376
Intermediate Similarity	0.712	NPC47077
Intermediate Similarity	0.712	NPC139783
Intermediate Similarity	0.712	NPC116465
Intermediate Similarity	0.712	NPC14507
Intermediate Similarity	0.712	NPC212237
Intermediate Similarity	0.712	NPC65312
Intermediate Similarity	0.7119	NPC476580

Drug Structure

NPD6996 OpenBabel08211711352D 33 37 0 0 0 0 0 0 0 0999 V2000 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 -4.3301 -1.5000 0.0000 C 0 0 0 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 -3.4641 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 -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 1.2024 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 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 -6.0622 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 -3.4641 -1.0000 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 -1.7321 0.0000 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 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 -4.3301 1.5000 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 -5.1962 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 1.6092 -0.1691 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 -3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 19 2 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 21 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 26 2 0 0 0 0 18 22 1 0 0 0 0 18 24 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 28 1 0 0 0 0 24 30 1 0 0 0 0 25 27 2 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004300
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	159547
ChEBI
CAS Number

Drug Properties

Molecular Weight	440.21
ALogP	-0.6872
MLogP	3.99
XLogP	8.234
HDA	2
HBD	0
Rotatable Bonds	10
TPSA	43.29
RO5 Violation	1