NPASS drugs

Drug Information

Drug ID:	NPD2737
Drug Name:
Molecular Formula:	C18H13NO4
Canonical SMILES:	COC(=O)c1ccccc1NC1=CC(=O)C(=O)c2c1cccc2
Standard InCHI:	InChI=1S/C18H13NO4/c1-23-18(22)13-8-4-5-9-14(13)19-15-10-16(20)17(21)12-7-3-2-6-11(12)15/h2-10,19H,1H3
Standard InCHIKey:	PEJZAKFAABRDEN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2737

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	183
0.1-0.2	1036
0.2-0.3	3740
0.3-0.4	8338
0.4-0.5	10350
0.5-0.6	6432
0.6-0.7	716
0.7-0.8	91
0.8-0.85	3
0.85-0.9	1
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
High Similarity	0.8662	NPC173295
Intermediate Similarity	0.8345	NPC226794
Intermediate Similarity	0.8239	NPC122235
Intermediate Similarity	0.8082	NPC253476
Intermediate Similarity	0.7958	NPC192533
Intermediate Similarity	0.7881	NPC43477
Intermediate Similarity	0.7692	NPC268534
Intermediate Similarity	0.7676	NPC279385
Intermediate Similarity	0.7676	NPC179605
Intermediate Similarity	0.7654	NPC93653
Intermediate Similarity	0.7622	NPC103292
Intermediate Similarity	0.7586	NPC477998
Intermediate Similarity	0.7576	NPC182131
Intermediate Similarity	0.7568	NPC194562
Intermediate Similarity	0.7552	NPC130931
Intermediate Similarity	0.7532	NPC237649
Intermediate Similarity	0.7532	NPC300596
Intermediate Similarity	0.7515	NPC299582
Intermediate Similarity	0.7514	NPC49184
Intermediate Similarity	0.75	NPC470317
Intermediate Similarity	0.75	NPC257490
Intermediate Similarity	0.75	NPC209389
Intermediate Similarity	0.7485	NPC283810
Intermediate Similarity	0.7439	NPC27904
Intermediate Similarity	0.7394	NPC293458
Intermediate Similarity	0.7384	NPC475685
Intermediate Similarity	0.7375	NPC144691
Intermediate Similarity	0.7374	NPC21483
Intermediate Similarity	0.7374	NPC198205
Intermediate Similarity	0.7356	NPC471742
Intermediate Similarity	0.7355	NPC242933
Intermediate Similarity	0.7345	NPC313293
Intermediate Similarity	0.7321	NPC223595
Intermediate Similarity	0.7321	NPC167724
Intermediate Similarity	0.7321	NPC224970
Intermediate Similarity	0.7294	NPC177261
Intermediate Similarity	0.7293	NPC198390
Intermediate Similarity	0.729	NPC319645
Intermediate Similarity	0.7279	NPC254698
Intermediate Similarity	0.7273	NPC193410
Intermediate Similarity	0.7253	NPC112752
Intermediate Similarity	0.7253	NPC311054
Intermediate Similarity	0.7241	NPC177684
Intermediate Similarity	0.7241	NPC291962
Intermediate Similarity	0.7232	NPC473815
Intermediate Similarity	0.7229	NPC248117
Intermediate Similarity	0.7215	NPC308197
Intermediate Similarity	0.7213	NPC90358
Intermediate Similarity	0.7213	NPC107828
Intermediate Similarity	0.7212	NPC123241
Intermediate Similarity	0.7212	NPC61013
Intermediate Similarity	0.7211	NPC39818
Intermediate Similarity	0.7209	NPC471743
Intermediate Similarity	0.7192	NPC112373
Intermediate Similarity	0.7192	NPC161956
Intermediate Similarity	0.7192	NPC258531
Intermediate Similarity	0.7184	NPC85613
Intermediate Similarity	0.7179	NPC181527
Intermediate Similarity	0.7171	NPC314098
Intermediate Similarity	0.7151	NPC475594
Intermediate Similarity	0.7143	NPC472163
Intermediate Similarity	0.7143	NPC189116
Intermediate Similarity	0.7135	NPC176371
Intermediate Similarity	0.7135	NPC136573
Intermediate Similarity	0.7133	NPC250476
Intermediate Similarity	0.7122	NPC172170
Intermediate Similarity	0.7118	NPC470971
Intermediate Similarity	0.7117	NPC314223
Intermediate Similarity	0.7111	NPC138370
Intermediate Similarity	0.711	NPC84347
Intermediate Similarity	0.711	NPC475607
Intermediate Similarity	0.7099	NPC242000
Intermediate Similarity	0.7097	NPC475223
Intermediate Similarity	0.7086	NPC5167
Intermediate Similarity	0.7083	NPC257763
Intermediate Similarity	0.7079	NPC160381
Intermediate Similarity	0.7069	NPC474081
Intermediate Similarity	0.7069	NPC186669
Intermediate Similarity	0.7063	NPC190945
Intermediate Similarity	0.7062	NPC97584
Intermediate Similarity	0.7059	NPC246983
Intermediate Similarity	0.7059	NPC475448
Intermediate Similarity	0.7059	NPC231382
Intermediate Similarity	0.7055	NPC229353
Intermediate Similarity	0.7052	NPC329338
Intermediate Similarity	0.7052	NPC469726
Intermediate Similarity	0.7044	NPC472241
Intermediate Similarity	0.7041	NPC204867
Intermediate Similarity	0.7029	NPC6974
Intermediate Similarity	0.7019	NPC472242
Intermediate Similarity	0.7018	NPC470894
Intermediate Similarity	0.7011	NPC264482
Intermediate Similarity	0.7011	NPC203202
Intermediate Similarity	0.7006	NPC159722
Intermediate Similarity	0.7	NPC285192
Remote Similarity	0.6994	NPC191310
Remote Similarity	0.6994	NPC73280
Remote Similarity	0.6993	NPC477432
Remote Similarity	0.6975	NPC259678
Remote Similarity	0.6974	NPC72473
Remote Similarity	0.6974	NPC307437
Remote Similarity	0.6974	NPC58827
Remote Similarity	0.6959	NPC150323
Remote Similarity	0.6957	NPC130797
Remote Similarity	0.6954	NPC470548
Remote Similarity	0.6954	NPC470343
Remote Similarity	0.6954	NPC472244
Remote Similarity	0.6947	NPC243850
Remote Similarity	0.6947	NPC477999
Remote Similarity	0.6935	NPC241263
Remote Similarity	0.6932	NPC218594
Remote Similarity	0.6932	NPC99043
Remote Similarity	0.6932	NPC474041
Remote Similarity	0.6932	NPC475761
Remote Similarity	0.6927	NPC322621
Remote Similarity	0.6927	NPC282103
Remote Similarity	0.6923	NPC22476
Remote Similarity	0.6918	NPC472243
Remote Similarity	0.6895	NPC313345
Remote Similarity	0.6895	NPC314855
Remote Similarity	0.6895	NPC313796
Remote Similarity	0.6895	NPC315638
Remote Similarity	0.6892	NPC226143
Remote Similarity	0.6882	NPC199737
Remote Similarity	0.6879	NPC472118
Remote Similarity	0.6879	NPC471778
Remote Similarity	0.6864	NPC36495
Remote Similarity	0.686	NPC471652
Remote Similarity	0.6859	NPC315545
Remote Similarity	0.6859	NPC222561
Remote Similarity	0.6859	NPC314297
Remote Similarity	0.6851	NPC14994
Remote Similarity	0.6845	NPC63370
Remote Similarity	0.6845	NPC36836
Remote Similarity	0.6842	NPC205946
Remote Similarity	0.6842	NPC268077
Remote Similarity	0.6842	NPC132539
Remote Similarity	0.6836	NPC321211
Remote Similarity	0.6831	NPC203628
Remote Similarity	0.6831	NPC1820
Remote Similarity	0.6816	NPC243058
Remote Similarity	0.6811	NPC476206
Remote Similarity	0.6811	NPC259791
Remote Similarity	0.6811	NPC476212
Remote Similarity	0.6811	NPC476205
Remote Similarity	0.6811	NPC476256
Remote Similarity	0.6811	NPC476129
Remote Similarity	0.6811	NPC476257
Remote Similarity	0.6811	NPC476207
Remote Similarity	0.6802	NPC471197
Remote Similarity	0.6802	NPC471130
Remote Similarity	0.68	NPC307640
Remote Similarity	0.6796	NPC90415
Remote Similarity	0.6789	NPC207971
Remote Similarity	0.6786	NPC114808
Remote Similarity	0.6784	NPC88970
Remote Similarity	0.678	NPC9475
Remote Similarity	0.6778	NPC203635
Remote Similarity	0.6776	NPC5630
Remote Similarity	0.6776	NPC474059
Remote Similarity	0.6774	NPC108804
Remote Similarity	0.6774	NPC476218
Remote Similarity	0.677	NPC471164
Remote Similarity	0.6768	NPC471198
Remote Similarity	0.6753	NPC314834
Remote Similarity	0.6753	NPC25961
Remote Similarity	0.6748	NPC136002
Remote Similarity	0.6747	NPC473329
Remote Similarity	0.6743	NPC318183
Remote Similarity	0.6743	NPC126676
Remote Similarity	0.6743	NPC469671
Remote Similarity	0.6742	NPC475094
Remote Similarity	0.6742	NPC256268
Remote Similarity	0.6737	NPC288759
Remote Similarity	0.6733	NPC115588
Remote Similarity	0.6731	NPC316746
Remote Similarity	0.6722	NPC159963
Remote Similarity	0.672	NPC135950
Remote Similarity	0.6708	NPC315051
Remote Similarity	0.6703	NPC114039
Remote Similarity	0.6703	NPC206109
Remote Similarity	0.6702	NPC100863
Remote Similarity	0.6687	NPC287358
Remote Similarity	0.6686	NPC282339
Remote Similarity	0.6686	NPC99632
Remote Similarity	0.6685	NPC45389
Remote Similarity	0.6685	NPC219848
Remote Similarity	0.6685	NPC469489
Remote Similarity	0.6684	NPC232600
Remote Similarity	0.6684	NPC478075
Remote Similarity	0.6684	NPC303214
Remote Similarity	0.6667	NPC313112
Remote Similarity	0.6667	NPC103361
Remote Similarity	0.6667	NPC316202
Remote Similarity	0.6667	NPC2823
Remote Similarity	0.6667	NPC279527
Remote Similarity	0.6667	NPC214960
Remote Similarity	0.6667	NPC472245
Remote Similarity	0.6667	NPC314648
Remote Similarity	0.6667	NPC300299

Drug Structure

NPD2737 OpenBabel08211702552D 24 26 0 0 0 0 0 0 0 0999 V2000 6.0622 2.5000 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 -0.8660 2.5000 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 4.3301 -0.5000 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 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 1.7321 0.0000 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 1.0000 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 3.4641 1.0000 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 -0.5000 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 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 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 -0.5000 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 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000413
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	163944
ChEBI
CAS Number

Drug Properties

Molecular Weight	307.08
ALogP	-1.0225
MLogP	2.89
XLogP	4.421
HDA	5
HBD	1
Rotatable Bonds	5
TPSA	72.47
RO5 Violation	0