NPASS drugs

Drug Information

Drug ID:	NPD4005
Drug Name:	SDZ-ISQ-844
Molecular Formula:	C20H23NO5
Canonical SMILES:	OC[C@@H]1Cc2cc(OC)c(cc2C(=N1)c1cc(OC)cc(c1)OC)OC
Standard InCHI:	InChI=1S/C20H23NO5/c1-23-15-6-13(7-16(9-15)24-2)20-17-10-19(26-4)18(25-3)8-12(17)5-14(11-22)21-20/h6-10,14,22H,5,11H2,1-4H3/t14-/m0/s1
Standard InCHIKey:	GHBUMWHHZFGRDI-AWEZNQCLSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4005

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	158
0.1-0.2	1018
0.2-0.3	3166
0.3-0.4	9373
0.4-0.5	3511
0.5-0.6	5944
0.6-0.7	6236
0.7-0.8	1445
0.8-0.85	39
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	0.8442	NPC127402
Intermediate Similarity	0.8438	NPC68328
Intermediate Similarity	0.8408	NPC206736
Intermediate Similarity	0.8408	NPC195766
Intermediate Similarity	0.8378	NPC296898
Intermediate Similarity	0.8377	NPC276665
Intermediate Similarity	0.8377	NPC265473
Intermediate Similarity	0.8375	NPC54125
Intermediate Similarity	0.8375	NPC89199
Intermediate Similarity	0.8354	NPC329837
Intermediate Similarity	0.8354	NPC69360
Intermediate Similarity	0.8333	NPC182257
Intermediate Similarity	0.8293	NPC474051
Intermediate Similarity	0.8293	NPC289743
Intermediate Similarity	0.8293	NPC110374
Intermediate Similarity	0.828	NPC107602
Intermediate Similarity	0.8272	NPC304846
Intermediate Similarity	0.8232	NPC231371
Intermediate Similarity	0.8193	NPC1291
Intermediate Similarity	0.8193	NPC115343
Intermediate Similarity	0.8188	NPC41473
Intermediate Similarity	0.8188	NPC312770
Intermediate Similarity	0.8188	NPC14600
Intermediate Similarity	0.8188	NPC204848
Intermediate Similarity	0.8188	NPC160607
Intermediate Similarity	0.8171	NPC474953
Intermediate Similarity	0.8155	NPC474607
Intermediate Similarity	0.8133	NPC299583
Intermediate Similarity	0.8107	NPC474650
Intermediate Similarity	0.8095	NPC475794
Intermediate Similarity	0.8089	NPC476568
Intermediate Similarity	0.8079	NPC77572
Intermediate Similarity	0.8079	NPC477838
Intermediate Similarity	0.8079	NPC477837
Intermediate Similarity	0.807	NPC475919
Intermediate Similarity	0.807	NPC474661
Intermediate Similarity	0.8052	NPC5462
Intermediate Similarity	0.8	NPC301713
Intermediate Similarity	0.8	NPC476202
Intermediate Similarity	0.7987	NPC108957
Intermediate Similarity	0.7987	NPC44642
Intermediate Similarity	0.7987	NPC14005
Intermediate Similarity	0.7987	NPC226941
Intermediate Similarity	0.7973	NPC214869
Intermediate Similarity	0.7959	NPC469963
Intermediate Similarity	0.7959	NPC469951
Intermediate Similarity	0.7945	NPC291847
Intermediate Similarity	0.7943	NPC85381
Intermediate Similarity	0.7941	NPC195538
Intermediate Similarity	0.7931	NPC41122
Intermediate Similarity	0.7931	NPC29477
Intermediate Similarity	0.7931	NPC318805
Intermediate Similarity	0.7927	NPC24465
Intermediate Similarity	0.7925	NPC58661
Intermediate Similarity	0.7907	NPC249996
Intermediate Similarity	0.7905	NPC476570
Intermediate Similarity	0.7905	NPC114102
Intermediate Similarity	0.7901	NPC216816
Intermediate Similarity	0.7898	NPC470935
Intermediate Similarity	0.7898	NPC471032
Intermediate Similarity	0.7892	NPC66573
Intermediate Similarity	0.7879	NPC264850
Intermediate Similarity	0.7879	NPC13916
Intermediate Similarity	0.7853	NPC66678
Intermediate Similarity	0.7853	NPC202839
Intermediate Similarity	0.7853	NPC234318
Intermediate Similarity	0.7838	NPC52029
Intermediate Similarity	0.7838	NPC35961
Intermediate Similarity	0.7838	NPC195749
Intermediate Similarity	0.7834	NPC115144
Intermediate Similarity	0.7834	NPC277857
Intermediate Similarity	0.7829	NPC254610
Intermediate Similarity	0.7823	NPC242032
Intermediate Similarity	0.7805	NPC50380
Intermediate Similarity	0.7805	NPC179250
Intermediate Similarity	0.78	NPC161958
Intermediate Similarity	0.78	NPC14224
Intermediate Similarity	0.7793	NPC282496
Intermediate Similarity	0.7793	NPC233526
Intermediate Similarity	0.7785	NPC126836
Intermediate Similarity	0.7784	NPC83198
Intermediate Similarity	0.7784	NPC204908
Intermediate Similarity	0.7771	NPC473934
Intermediate Similarity	0.777	NPC470213
Intermediate Similarity	0.777	NPC98631
Intermediate Similarity	0.777	NPC186843
Intermediate Similarity	0.777	NPC206615
Intermediate Similarity	0.777	NPC155838
Intermediate Similarity	0.7764	NPC475557
Intermediate Similarity	0.7755	NPC76451
Intermediate Similarity	0.7751	NPC228040
Intermediate Similarity	0.7746	NPC63083
Intermediate Similarity	0.774	NPC95733
Intermediate Similarity	0.774	NPC62101
Intermediate Similarity	0.774	NPC105513
Intermediate Similarity	0.7736	NPC182119
Intermediate Similarity	0.7733	NPC474017
Intermediate Similarity	0.7727	NPC114171
Intermediate Similarity	0.7727	NPC230124
Intermediate Similarity	0.7727	NPC6300
Intermediate Similarity	0.7727	NPC184613
Intermediate Similarity	0.7718	NPC170844
Intermediate Similarity	0.7718	NPC476968
Intermediate Similarity	0.7712	NPC193528
Intermediate Similarity	0.7707	NPC185838
Intermediate Similarity	0.7703	NPC153990
Intermediate Similarity	0.7703	NPC127587
Intermediate Similarity	0.7703	NPC474119
Intermediate Similarity	0.7703	NPC251571
Intermediate Similarity	0.7703	NPC471986
Intermediate Similarity	0.7702	NPC114124
Intermediate Similarity	0.7702	NPC18614
Intermediate Similarity	0.7697	NPC125649
Intermediate Similarity	0.7697	NPC11147
Intermediate Similarity	0.7697	NPC209199
Intermediate Similarity	0.7692	NPC254625
Intermediate Similarity	0.7692	NPC475961
Intermediate Similarity	0.7692	NPC239775
Intermediate Similarity	0.7687	NPC221077
Intermediate Similarity	0.7687	NPC298757
Intermediate Similarity	0.7687	NPC17943
Intermediate Similarity	0.7687	NPC251855
Intermediate Similarity	0.7687	NPC203133
Intermediate Similarity	0.7687	NPC472093
Intermediate Similarity	0.7687	NPC233410
Intermediate Similarity	0.7687	NPC193544
Intermediate Similarity	0.7687	NPC475169
Intermediate Similarity	0.7687	NPC105925
Intermediate Similarity	0.7687	NPC57490
Intermediate Similarity	0.7687	NPC117214
Intermediate Similarity	0.7687	NPC208950
Intermediate Similarity	0.7687	NPC116907
Intermediate Similarity	0.7682	NPC102256
Intermediate Similarity	0.7682	NPC253105
Intermediate Similarity	0.7682	NPC201587
Intermediate Similarity	0.7677	NPC328750
Intermediate Similarity	0.7677	NPC188163
Intermediate Similarity	0.7677	NPC213206
Intermediate Similarity	0.7677	NPC474915
Intermediate Similarity	0.7673	NPC246587
Intermediate Similarity	0.7673	NPC24233
Intermediate Similarity	0.7673	NPC147390
Intermediate Similarity	0.7673	NPC476571
Intermediate Similarity	0.7673	NPC428
Intermediate Similarity	0.7673	NPC135538
Intermediate Similarity	0.7662	NPC46277
Intermediate Similarity	0.7662	NPC86605
Intermediate Similarity	0.7662	NPC156948
Intermediate Similarity	0.7662	NPC301765
Intermediate Similarity	0.7662	NPC3072
Intermediate Similarity	0.7655	NPC477886
Intermediate Similarity	0.7651	NPC189782
Intermediate Similarity	0.7647	NPC200557
Intermediate Similarity	0.7647	NPC108198
Intermediate Similarity	0.7647	NPC232386
Intermediate Similarity	0.7647	NPC313081
Intermediate Similarity	0.7647	NPC158142
Intermediate Similarity	0.7647	NPC69029
Intermediate Similarity	0.7647	NPC152680
Intermediate Similarity	0.7647	NPC190783
Intermediate Similarity	0.7647	NPC10314
Intermediate Similarity	0.7647	NPC294884
Intermediate Similarity	0.764	NPC52475
Intermediate Similarity	0.7635	NPC223953
Intermediate Similarity	0.7632	NPC196937
Intermediate Similarity	0.7632	NPC32778
Intermediate Similarity	0.7632	NPC263064
Intermediate Similarity	0.7616	NPC118419
Intermediate Similarity	0.7613	NPC314682
Intermediate Similarity	0.761	NPC179825
Intermediate Similarity	0.761	NPC191376
Intermediate Similarity	0.761	NPC321505
Intermediate Similarity	0.76	NPC210623
Intermediate Similarity	0.76	NPC285339
Intermediate Similarity	0.76	NPC202582
Intermediate Similarity	0.76	NPC190629
Intermediate Similarity	0.76	NPC218856
Intermediate Similarity	0.76	NPC3439
Intermediate Similarity	0.76	NPC273295
Intermediate Similarity	0.76	NPC212015
Intermediate Similarity	0.76	NPC226788
Intermediate Similarity	0.76	NPC262641
Intermediate Similarity	0.76	NPC222004
Intermediate Similarity	0.76	NPC470258
Intermediate Similarity	0.7597	NPC143139
Intermediate Similarity	0.7597	NPC133025
Intermediate Similarity	0.7597	NPC205442
Intermediate Similarity	0.7597	NPC202846
Intermediate Similarity	0.7595	NPC313414
Intermediate Similarity	0.7593	NPC275027
Intermediate Similarity	0.7586	NPC166759
Intermediate Similarity	0.7584	NPC74817
Intermediate Similarity	0.7584	NPC169474
Intermediate Similarity	0.7584	NPC82679
Intermediate Similarity	0.7584	NPC282000
Intermediate Similarity	0.7584	NPC186898
Intermediate Similarity	0.7584	NPC124452
Intermediate Similarity	0.7584	NPC159968
Intermediate Similarity	0.7584	NPC236791
Intermediate Similarity	0.7584	NPC324112

Drug Structure

NPD4005 OpenBabel08211704332D 27 29 0 0 1 0 0 0 0 0999 V2000 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 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 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 1.7321 -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 0.8660 0.5000 0.0000 C 0 0 1 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 -1.7321 -3.0000 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 2.5981 -2.5000 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 -1.0000 0.0000 C 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 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 O 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 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 13 2 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 16 2 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 10 19 1 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 14 11 1 6 0 0 0 14 21 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016671
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	357.16
ALogP	-0.8616
MLogP	3
XLogP	2.074
HDA	2
HBD	1
Rotatable Bonds	11
TPSA	69.51
RO5 Violation	0