NPASS drugs

Drug Information

Drug ID:	NPD5267
Drug Name:	IGN-2098
Molecular Formula:	C22H30N4O2
Canonical SMILES:	Cc1c(O)nc(=NC/C=CCOc2cccc(c2)CN2CCCCC2)[nH]c1C
Standard InCHI:	InChI=1S/C22H30N4O2/c1-17-18(2)24-22(25-21(17)27)23-11-4-7-14-28-20-10-8-9-19(15-20)16-26-12-5-3-6-13-26/h4,7-10,15H,3,5-6,11-14,16H2,1-2H3,(H2,23,24,25,27)/b7-4-
Standard InCHIKey:	INJSHTCBZFXDQA-DAXSKMNVSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5267

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	155
0.1-0.2	1255
0.2-0.3	8102
0.3-0.4	4507
0.4-0.5	7748
0.5-0.6	8039
0.6-0.7	1044
0.7-0.8	38
0.8-0.85	2
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	0.8069	NPC471321
Intermediate Similarity	0.8069	NPC471306
Intermediate Similarity	0.7632	NPC237227
Intermediate Similarity	0.7448	NPC17388
Intermediate Similarity	0.7448	NPC53596
Intermediate Similarity	0.7448	NPC289330
Intermediate Similarity	0.7448	NPC160120
Intermediate Similarity	0.7448	NPC471308
Intermediate Similarity	0.7415	NPC471314
Intermediate Similarity	0.7415	NPC471315
Intermediate Similarity	0.7407	NPC13397
Intermediate Similarity	0.7365	NPC217277
Intermediate Similarity	0.7273	NPC315257
Intermediate Similarity	0.7239	NPC60538
Intermediate Similarity	0.7239	NPC207824
Intermediate Similarity	0.7211	NPC263835
Intermediate Similarity	0.7152	NPC76213
Intermediate Similarity	0.7152	NPC277669
Intermediate Similarity	0.7107	NPC83289
Intermediate Similarity	0.7107	NPC189724
Intermediate Similarity	0.7107	NPC212850
Intermediate Similarity	0.7101	NPC22014
Intermediate Similarity	0.7099	NPC185838
Intermediate Similarity	0.7097	NPC274732
Intermediate Similarity	0.7066	NPC477564
Intermediate Similarity	0.7066	NPC2295
Intermediate Similarity	0.7055	NPC258992
Intermediate Similarity	0.7055	NPC245974
Intermediate Similarity	0.7048	NPC476568
Intermediate Similarity	0.7037	NPC294249
Intermediate Similarity	0.7037	NPC247298
Intermediate Similarity	0.7032	NPC308885
Intermediate Similarity	0.7032	NPC255550
Intermediate Similarity	0.7027	NPC43275
Intermediate Similarity	0.7027	NPC256369
Intermediate Similarity	0.7012	NPC476151
Intermediate Similarity	0.7012	NPC179825
Intermediate Similarity	0.7012	NPC321505
Intermediate Similarity	0.7012	NPC191376
Intermediate Similarity	0.7011	NPC66573
Remote Similarity	0.6988	NPC274026
Remote Similarity	0.6987	NPC307123
Remote Similarity	0.6987	NPC97870
Remote Similarity	0.6987	NPC130595
Remote Similarity	0.6987	NPC93882
Remote Similarity	0.6987	NPC247018
Remote Similarity	0.6987	NPC471953
Remote Similarity	0.6981	NPC253429
Remote Similarity	0.6981	NPC193528
Remote Similarity	0.697	NPC147390
Remote Similarity	0.697	NPC246587
Remote Similarity	0.697	NPC476571
Remote Similarity	0.697	NPC428
Remote Similarity	0.697	NPC24233
Remote Similarity	0.697	NPC135538
Remote Similarity	0.6954	NPC85482
Remote Similarity	0.6948	NPC172403
Remote Similarity	0.6943	NPC6854
Remote Similarity	0.6943	NPC160692
Remote Similarity	0.6943	NPC313737
Remote Similarity	0.6943	NPC285078
Remote Similarity	0.6932	NPC108434
Remote Similarity	0.6932	NPC475215
Remote Similarity	0.6928	NPC477565
Remote Similarity	0.6928	NPC103379
Remote Similarity	0.6919	NPC247251
Remote Similarity	0.6918	NPC131204
Remote Similarity	0.6918	NPC301050
Remote Similarity	0.6905	NPC82285
Remote Similarity	0.6905	NPC133011
Remote Similarity	0.6901	NPC216816
Remote Similarity	0.6899	NPC218530
Remote Similarity	0.6894	NPC314682
Remote Similarity	0.6894	NPC168861
Remote Similarity	0.689	NPC9373
Remote Similarity	0.6882	NPC29647
Remote Similarity	0.6879	NPC475393
Remote Similarity	0.6875	NPC214988
Remote Similarity	0.6859	NPC160193
Remote Similarity	0.6852	NPC188163
Remote Similarity	0.6852	NPC474915
Remote Similarity	0.6852	NPC328750
Remote Similarity	0.6852	NPC213206
Remote Similarity	0.6842	NPC79328
Remote Similarity	0.6839	NPC251571
Remote Similarity	0.6839	NPC4138
Remote Similarity	0.6839	NPC284183
Remote Similarity	0.6839	NPC121275
Remote Similarity	0.6835	NPC267237
Remote Similarity	0.6818	NPC29477
Remote Similarity	0.6816	NPC283999
Remote Similarity	0.6811	NPC41122
Remote Similarity	0.6811	NPC318805
Remote Similarity	0.68	NPC250846
Remote Similarity	0.68	NPC240841
Remote Similarity	0.68	NPC256012
Remote Similarity	0.68	NPC42549
Remote Similarity	0.68	NPC268503
Remote Similarity	0.68	NPC317272
Remote Similarity	0.6795	NPC155838
Remote Similarity	0.6788	NPC130926
Remote Similarity	0.6786	NPC192768
Remote Similarity	0.6786	NPC97221
Remote Similarity	0.6786	NPC220858
Remote Similarity	0.6786	NPC88249
Remote Similarity	0.6786	NPC151895
Remote Similarity	0.6786	NPC47672
Remote Similarity	0.6784	NPC147091
Remote Similarity	0.6782	NPC124433
Remote Similarity	0.6782	NPC127362
Remote Similarity	0.6782	NPC293871
Remote Similarity	0.6774	NPC301713
Remote Similarity	0.6772	NPC118419
Remote Similarity	0.677	NPC231163
Remote Similarity	0.677	NPC471316
Remote Similarity	0.677	NPC318591
Remote Similarity	0.6766	NPC76412
Remote Similarity	0.6765	NPC233926
Remote Similarity	0.6765	NPC292003
Remote Similarity	0.6757	NPC303370
Remote Similarity	0.6755	NPC326232
Remote Similarity	0.6755	NPC41801
Remote Similarity	0.6755	NPC321133
Remote Similarity	0.6755	NPC234318
Remote Similarity	0.6753	NPC95733
Remote Similarity	0.6753	NPC62101
Remote Similarity	0.6752	NPC52029
Remote Similarity	0.6752	NPC35961
Remote Similarity	0.6752	NPC195749
Remote Similarity	0.6738	NPC85381
Remote Similarity	0.6735	NPC26524
Remote Similarity	0.6731	NPC153990
Remote Similarity	0.6731	NPC186898
Remote Similarity	0.6727	NPC119569
Remote Similarity	0.6725	NPC80129
Remote Similarity	0.6725	NPC278799
Remote Similarity	0.6725	NPC276588
Remote Similarity	0.6725	NPC207757
Remote Similarity	0.6725	NPC54379
Remote Similarity	0.6725	NPC187022
Remote Similarity	0.6725	NPC469817
Remote Similarity	0.6725	NPC2413
Remote Similarity	0.6725	NPC189266
Remote Similarity	0.6725	NPC184026
Remote Similarity	0.6725	NPC110416
Remote Similarity	0.6725	NPC172765
Remote Similarity	0.6725	NPC39701
Remote Similarity	0.6725	NPC5238
Remote Similarity	0.6725	NPC249797
Remote Similarity	0.6725	NPC93593
Remote Similarity	0.6725	NPC193949
Remote Similarity	0.6725	NPC204828
Remote Similarity	0.6725	NPC127674
Remote Similarity	0.6725	NPC295691
Remote Similarity	0.6712	NPC166837
Remote Similarity	0.671	NPC136112
Remote Similarity	0.671	NPC320242
Remote Similarity	0.671	NPC141739
Remote Similarity	0.671	NPC476249
Remote Similarity	0.6709	NPC114102
Remote Similarity	0.6707	NPC277857
Remote Similarity	0.6707	NPC115144
Remote Similarity	0.6706	NPC476580
Remote Similarity	0.6706	NPC26601
Remote Similarity	0.6705	NPC35627
Remote Similarity	0.6705	NPC92191
Remote Similarity	0.6705	NPC476573
Remote Similarity	0.6705	NPC81247
Remote Similarity	0.6705	NPC195392
Remote Similarity	0.6705	NPC59028
Remote Similarity	0.6703	NPC195538
Remote Similarity	0.6688	NPC328267
Remote Similarity	0.6688	NPC211218
Remote Similarity	0.6687	NPC477837
Remote Similarity	0.6687	NPC477838
Remote Similarity	0.6686	NPC25084
Remote Similarity	0.6686	NPC247639
Remote Similarity	0.6685	NPC109925
Remote Similarity	0.6684	NPC476565
Remote Similarity	0.6667	NPC214869
Remote Similarity	0.6667	NPC476567
Remote Similarity	0.6667	NPC471032
Remote Similarity	0.6667	NPC156311
Remote Similarity	0.6667	NPC476202
Remote Similarity	0.6667	NPC473804
Remote Similarity	0.6667	NPC470935
Remote Similarity	0.6667	NPC323948
Remote Similarity	0.6667	NPC128019
Remote Similarity	0.6667	NPC181905
Remote Similarity	0.6667	NPC136860
Remote Similarity	0.6667	NPC78530
Remote Similarity	0.6667	NPC218323
Remote Similarity	0.6648	NPC209377
Remote Similarity	0.6647	NPC78359
Remote Similarity	0.6647	NPC40389
Remote Similarity	0.6647	NPC148014
Remote Similarity	0.6647	NPC315707
Remote Similarity	0.6647	NPC65490
Remote Similarity	0.6646	NPC470925
Remote Similarity	0.6646	NPC11147

Drug Structure

NPD5267 OpenBabel08211706322D 30 32 0 0 0 0 0 0 0 0999 V2000 -1.7321 2.0000 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 11.2583 0.5000 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 11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 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 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 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 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 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 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 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 -0.8660 0.5000 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 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 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 9.5263 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 23 1 0 0 0 0 12 26 1 0 0 0 0 13 26 1 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 20 28 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 23 2 3 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 29 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006282
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	382.24
ALogP	-0.4824
MLogP	3.22
XLogP	3.175
HDA	5
HBD	2
Rotatable Bonds	10
TPSA	69.45
RO5 Violation	0