NPASS drugs

Drug Information

Drug ID:	NPD2715
Drug Name:
Molecular Formula:	C18H11Cl2NO4
Canonical SMILES:	Clc1cc(Cl)c2c(c1)[nH]c(c2/C=C(c1ccccc1)/C(=O)O)C(=O)O
Standard InCHI:	InChI=1S/C18H11Cl2NO4/c19-10-6-13(20)15-12(16(18(24)25)21-14(15)7-10)8-11(17(22)23)9-4-2-1-3-5-9/h1-8,21H,(H,22,23)(H,24,25)/b11-8+
Standard InCHIKey:	LPWVUDLZUVBQGP-DHZHZOJOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2715

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	321
0.1-0.2	2250
0.2-0.3	9904
0.3-0.4	11735
0.4-0.5	4075
0.5-0.6	1697
0.6-0.7	813
0.7-0.8	93
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	0.8256	NPC141454
Intermediate Similarity	0.801	NPC165599
Intermediate Similarity	0.798	NPC244741
Intermediate Similarity	0.7913	NPC82370
Intermediate Similarity	0.7822	NPC471944
Intermediate Similarity	0.7806	NPC221873
Intermediate Similarity	0.7795	NPC160381
Intermediate Similarity	0.7752	NPC244897
Intermediate Similarity	0.7751	NPC89508
Intermediate Similarity	0.7725	NPC312645
Intermediate Similarity	0.7706	NPC267853
Intermediate Similarity	0.7692	NPC104712
Intermediate Similarity	0.7688	NPC322644
Intermediate Similarity	0.7682	NPC316411
Intermediate Similarity	0.765	NPC192712
Intermediate Similarity	0.7621	NPC132539
Intermediate Similarity	0.7588	NPC83111
Intermediate Similarity	0.7548	NPC321428
Intermediate Similarity	0.7545	NPC315062
Intermediate Similarity	0.7512	NPC229893
Intermediate Similarity	0.7465	NPC118228
Intermediate Similarity	0.7464	NPC283117
Intermediate Similarity	0.744	NPC57398
Intermediate Similarity	0.7436	NPC217372
Intermediate Similarity	0.7436	NPC183662
Intermediate Similarity	0.7436	NPC15573
Intermediate Similarity	0.743	NPC36405
Intermediate Similarity	0.7429	NPC39679
Intermediate Similarity	0.74	NPC278434
Intermediate Similarity	0.7398	NPC219336
Intermediate Similarity	0.7395	NPC472285
Intermediate Similarity	0.7393	NPC325297
Intermediate Similarity	0.7371	NPC118940
Intermediate Similarity	0.7361	NPC184408
Intermediate Similarity	0.734	NPC141353
Intermediate Similarity	0.7324	NPC294375
Intermediate Similarity	0.7324	NPC87413
Intermediate Similarity	0.7302	NPC477979
Intermediate Similarity	0.7273	NPC51388
Intermediate Similarity	0.7265	NPC472844
Intermediate Similarity	0.7259	NPC111275
Intermediate Similarity	0.7246	NPC306376
Intermediate Similarity	0.7238	NPC476098
Intermediate Similarity	0.7235	NPC293151
Intermediate Similarity	0.7232	NPC119006
Intermediate Similarity	0.7222	NPC283219
Intermediate Similarity	0.7217	NPC270918
Intermediate Similarity	0.7196	NPC303951
Intermediate Similarity	0.7189	NPC3207
Intermediate Similarity	0.7184	NPC276517
Intermediate Similarity	0.7183	NPC86834
Intermediate Similarity	0.7183	NPC210828
Intermediate Similarity	0.7181	NPC57453
Intermediate Similarity	0.7176	NPC39500
Intermediate Similarity	0.717	NPC300156
Intermediate Similarity	0.7163	NPC131887
Intermediate Similarity	0.7163	NPC23294
Intermediate Similarity	0.7163	NPC9894
Intermediate Similarity	0.7157	NPC303225
Intermediate Similarity	0.7149	NPC15801
Intermediate Similarity	0.7143	NPC274640
Intermediate Similarity	0.7136	NPC174760
Intermediate Similarity	0.7136	NPC126709
Intermediate Similarity	0.7136	NPC4687
Intermediate Similarity	0.7136	NPC248041
Intermediate Similarity	0.712	NPC76982
Intermediate Similarity	0.7113	NPC115232
Intermediate Similarity	0.7105	NPC35042
Intermediate Similarity	0.7103	NPC266249
Intermediate Similarity	0.71	NPC469896
Intermediate Similarity	0.7093	NPC323198
Intermediate Similarity	0.7081	NPC67288
Intermediate Similarity	0.708	NPC474701
Intermediate Similarity	0.7074	NPC13432
Intermediate Similarity	0.7071	NPC203468
Intermediate Similarity	0.7071	NPC149155
Intermediate Similarity	0.7071	NPC110500
Intermediate Similarity	0.7067	NPC472293
Intermediate Similarity	0.7053	NPC247735
Intermediate Similarity	0.7053	NPC472210
Intermediate Similarity	0.7053	NPC81802
Intermediate Similarity	0.7053	NPC269886
Intermediate Similarity	0.7053	NPC472295
Intermediate Similarity	0.7041	NPC78020
Intermediate Similarity	0.7039	NPC138370
Intermediate Similarity	0.7037	NPC123839
Intermediate Similarity	0.7035	NPC267885
Intermediate Similarity	0.7032	NPC322064
Intermediate Similarity	0.7024	NPC321708
Intermediate Similarity	0.7019	NPC202812
Intermediate Similarity	0.7018	NPC31700
Intermediate Similarity	0.7014	NPC213308
Intermediate Similarity	0.7005	NPC187501
Intermediate Similarity	0.7005	NPC472292
Intermediate Similarity	0.7	NPC169402
Remote Similarity	0.6996	NPC144452
Remote Similarity	0.6995	NPC207851
Remote Similarity	0.6995	NPC134848
Remote Similarity	0.699	NPC144381
Remote Similarity	0.6967	NPC472297
Remote Similarity	0.6967	NPC472296
Remote Similarity	0.6965	NPC55772
Remote Similarity	0.695	NPC84347
Remote Similarity	0.695	NPC151635
Remote Similarity	0.6935	NPC252572
Remote Similarity	0.6934	NPC315491
Remote Similarity	0.6934	NPC45459
Remote Similarity	0.6933	NPC179287
Remote Similarity	0.693	NPC45190
Remote Similarity	0.6927	NPC194040
Remote Similarity	0.6927	NPC235684
Remote Similarity	0.6927	NPC62749
Remote Similarity	0.6923	NPC27041
Remote Similarity	0.6919	NPC85443
Remote Similarity	0.6919	NPC474916
Remote Similarity	0.6915	NPC145885
Remote Similarity	0.6915	NPC84827
Remote Similarity	0.6915	NPC14113
Remote Similarity	0.6909	NPC116238
Remote Similarity	0.6908	NPC154339
Remote Similarity	0.6906	NPC276657
Remote Similarity	0.6906	NPC150239
Remote Similarity	0.6905	NPC79356
Remote Similarity	0.6905	NPC102592
Remote Similarity	0.6904	NPC41717
Remote Similarity	0.6898	NPC249583
Remote Similarity	0.6897	NPC314394
Remote Similarity	0.6892	NPC247803
Remote Similarity	0.689	NPC230403
Remote Similarity	0.6881	NPC256268
Remote Similarity	0.6881	NPC213468
Remote Similarity	0.6878	NPC133003
Remote Similarity	0.6863	NPC243058
Remote Similarity	0.6863	NPC159125
Remote Similarity	0.686	NPC196251
Remote Similarity	0.686	NPC175474
Remote Similarity	0.686	NPC111602
Remote Similarity	0.686	NPC102338
Remote Similarity	0.686	NPC63199
Remote Similarity	0.685	NPC474409
Remote Similarity	0.6849	NPC165964
Remote Similarity	0.6849	NPC204303
Remote Similarity	0.6847	NPC91179
Remote Similarity	0.6845	NPC315555
Remote Similarity	0.6842	NPC194740
Remote Similarity	0.6838	NPC475844
Remote Similarity	0.6834	NPC471943
Remote Similarity	0.6832	NPC219848
Remote Similarity	0.683	NPC225279
Remote Similarity	0.6828	NPC112547
Remote Similarity	0.682	NPC473800
Remote Similarity	0.6818	NPC470509
Remote Similarity	0.6814	NPC192270
Remote Similarity	0.6812	NPC206186
Remote Similarity	0.681	NPC267343
Remote Similarity	0.6808	NPC241024
Remote Similarity	0.6806	NPC314648
Remote Similarity	0.6802	NPC74969
Remote Similarity	0.68	NPC280799
Remote Similarity	0.68	NPC6982
Remote Similarity	0.68	NPC302647
Remote Similarity	0.6796	NPC241025
Remote Similarity	0.6792	NPC227582
Remote Similarity	0.6787	NPC472291
Remote Similarity	0.6786	NPC208084
Remote Similarity	0.6783	NPC474688
Remote Similarity	0.6782	NPC288785
Remote Similarity	0.6777	NPC220151
Remote Similarity	0.6777	NPC19692
Remote Similarity	0.6774	NPC471191
Remote Similarity	0.6769	NPC299594
Remote Similarity	0.6769	NPC33949
Remote Similarity	0.6763	NPC90415
Remote Similarity	0.6762	NPC67551
Remote Similarity	0.6762	NPC55493
Remote Similarity	0.6761	NPC472284
Remote Similarity	0.6756	NPC272174
Remote Similarity	0.6753	NPC33229
Remote Similarity	0.6751	NPC214106
Remote Similarity	0.6749	NPC293472
Remote Similarity	0.6749	NPC284775
Remote Similarity	0.6748	NPC203635
Remote Similarity	0.6746	NPC329858
Remote Similarity	0.6746	NPC206967
Remote Similarity	0.6746	NPC324091
Remote Similarity	0.6743	NPC88008
Remote Similarity	0.6742	NPC207020
Remote Similarity	0.6742	NPC310211
Remote Similarity	0.6742	NPC308137
Remote Similarity	0.6741	NPC264285
Remote Similarity	0.6732	NPC71037
Remote Similarity	0.6729	NPC476175
Remote Similarity	0.6727	NPC234999
Remote Similarity	0.6726	NPC330009
Remote Similarity	0.6726	NPC474896
Remote Similarity	0.6726	NPC469928
Remote Similarity	0.6718	NPC285469
Remote Similarity	0.6717	NPC8104
Remote Similarity	0.6716	NPC287795
Remote Similarity	0.6716	NPC88363

Drug Structure

NPD2715 OpenBabel08211702552D 28 30 0 0 0 0 0 0 0 0999 V2000 4.7939 1.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8473 1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4415 0.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1424 0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 1.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 1.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 -1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 2.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -1.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3561 -0.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -0.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5443 -1.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 3.0669 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 0.1637 0.0000 Cl 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 5.4909 -1.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 -2.7392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -2.5603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 -1.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 0.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8928 -3.4584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -3.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 9 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012841
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6603913
ChEBI
CAS Number

Drug Properties

Molecular Weight	375.01
ALogP	0.8608
MLogP	2.67
XLogP	5.247
HDA	5
HBD	3
Rotatable Bonds	8
TPSA	90.39
RO5 Violation	1