NPASS drugs

Drug Information

Drug ID:	NPD1894
Drug Name:	Plasminogen activator inhibitors, Corvas
Molecular Formula:	C16H13I3O3
Canonical SMILES:	OC(=O)CCc1cc(I)c(c(c1)I)OCc1ccc(cc1)I
Standard InCHI:	InChI=1S/C16H13I3O3/c17-12-4-1-10(2-5-12)9-22-16-13(18)7-11(8-14(16)19)3-6-15(20)21/h1-2,4-5,7-8H,3,6,9H2,(H,20,21)
Standard InCHIKey:	KPVVTMHSQDPESM-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1894

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	179
0.1-0.2	991
0.2-0.3	2297
0.3-0.4	6638
0.4-0.5	7046
0.5-0.6	3538
0.6-0.7	8531
0.7-0.8	1624
0.8-0.85	42
0.85-0.9	3
0.9-0.95	1
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	0.9204	NPC51345
High Similarity	0.8729	NPC264976
High Similarity	0.8673	NPC234639
High Similarity	0.8509	NPC259554
Intermediate Similarity	0.8413	NPC241354
Intermediate Similarity	0.8407	NPC1065
Intermediate Similarity	0.8376	NPC109241
Intermediate Similarity	0.8333	NPC293424
Intermediate Similarity	0.8319	NPC19290
Intermediate Similarity	0.8319	NPC128249
Intermediate Similarity	0.8319	NPC473855
Intermediate Similarity	0.8306	NPC89630
Intermediate Similarity	0.8235	NPC296526
Intermediate Similarity	0.8205	NPC233238
Intermediate Similarity	0.8197	NPC474874
Intermediate Similarity	0.8189	NPC2596
Intermediate Similarity	0.8175	NPC474476
Intermediate Similarity	0.816	NPC221798
Intermediate Similarity	0.8158	NPC470393
Intermediate Similarity	0.8151	NPC235250
Intermediate Similarity	0.8145	NPC69403
Intermediate Similarity	0.8145	NPC291189
Intermediate Similarity	0.8142	NPC298224
Intermediate Similarity	0.8103	NPC31274
Intermediate Similarity	0.8103	NPC206341
Intermediate Similarity	0.808	NPC473942
Intermediate Similarity	0.807	NPC38079
Intermediate Similarity	0.807	NPC283546
Intermediate Similarity	0.807	NPC108875
Intermediate Similarity	0.807	NPC38209
Intermediate Similarity	0.8053	NPC307425
Intermediate Similarity	0.8045	NPC241086
Intermediate Similarity	0.8045	NPC259800
Intermediate Similarity	0.8045	NPC317741
Intermediate Similarity	0.8045	NPC318028
Intermediate Similarity	0.8045	NPC318984
Intermediate Similarity	0.8045	NPC282087
Intermediate Similarity	0.8045	NPC328137
Intermediate Similarity	0.8033	NPC471033
Intermediate Similarity	0.8033	NPC311091
Intermediate Similarity	0.8033	NPC205502
Intermediate Similarity	0.8017	NPC157473
Intermediate Similarity	0.8017	NPC151530
Intermediate Similarity	0.8016	NPC111088
Intermediate Similarity	0.8	NPC128730
Intermediate Similarity	0.8	NPC238115
Intermediate Similarity	0.7984	NPC238309
Intermediate Similarity	0.7967	NPC234956
Intermediate Similarity	0.7966	NPC183700
Intermediate Similarity	0.7966	NPC88868
Intermediate Similarity	0.7966	NPC231251
Intermediate Similarity	0.7966	NPC25067
Intermediate Similarity	0.7965	NPC107101
Intermediate Similarity	0.7953	NPC3221
Intermediate Similarity	0.7953	NPC88403
Intermediate Similarity	0.7953	NPC280767
Intermediate Similarity	0.7951	NPC45104
Intermediate Similarity	0.7949	NPC291837
Intermediate Similarity	0.7934	NPC322358
Intermediate Similarity	0.7931	NPC113457
Intermediate Similarity	0.7931	NPC176971
Intermediate Similarity	0.7923	NPC475102
Intermediate Similarity	0.791	NPC326860
Intermediate Similarity	0.791	NPC197239
Intermediate Similarity	0.7907	NPC226661
Intermediate Similarity	0.7903	NPC31314
Intermediate Similarity	0.7903	NPC193193
Intermediate Similarity	0.7899	NPC266932
Intermediate Similarity	0.7891	NPC475236
Intermediate Similarity	0.7881	NPC79543
Intermediate Similarity	0.7881	NPC474272
Intermediate Similarity	0.7876	NPC100870
Intermediate Similarity	0.7876	NPC245561
Intermediate Similarity	0.7869	NPC470860
Intermediate Similarity	0.7869	NPC33717
Intermediate Similarity	0.7863	NPC470392
Intermediate Similarity	0.7863	NPC260952
Intermediate Similarity	0.7845	NPC473393
Intermediate Similarity	0.7845	NPC8302
Intermediate Similarity	0.7836	NPC223616
Intermediate Similarity	0.7829	NPC223807
Intermediate Similarity	0.7829	NPC161322
Intermediate Similarity	0.7826	NPC192596
Intermediate Similarity	0.7826	NPC179686
Intermediate Similarity	0.7823	NPC61779
Intermediate Similarity	0.782	NPC300776
Intermediate Similarity	0.782	NPC5310
Intermediate Similarity	0.782	NPC68779
Intermediate Similarity	0.782	NPC4982
Intermediate Similarity	0.782	NPC176814
Intermediate Similarity	0.7812	NPC4164
Intermediate Similarity	0.7807	NPC52472
Intermediate Similarity	0.7805	NPC263754
Intermediate Similarity	0.7805	NPC469954
Intermediate Similarity	0.7805	NPC183154
Intermediate Similarity	0.7803	NPC307289
Intermediate Similarity	0.7786	NPC327457
Intermediate Similarity	0.7786	NPC86774
Intermediate Similarity	0.7786	NPC2989
Intermediate Similarity	0.7778	NPC194416
Intermediate Similarity	0.7778	NPC326447
Intermediate Similarity	0.7778	NPC177291
Intermediate Similarity	0.7759	NPC2518
Intermediate Similarity	0.7759	NPC261573
Intermediate Similarity	0.7759	NPC109637
Intermediate Similarity	0.7759	NPC8931
Intermediate Similarity	0.7759	NPC120693
Intermediate Similarity	0.7739	NPC51633
Intermediate Similarity	0.7734	NPC288945
Intermediate Similarity	0.7734	NPC229113
Intermediate Similarity	0.7731	NPC149545
Intermediate Similarity	0.7724	NPC316062
Intermediate Similarity	0.7719	NPC171843
Intermediate Similarity	0.7705	NPC252004
Intermediate Similarity	0.7704	NPC90431
Intermediate Similarity	0.7692	NPC37512
Intermediate Similarity	0.7692	NPC22783
Intermediate Similarity	0.7686	NPC17693
Intermediate Similarity	0.768	NPC54243
Intermediate Similarity	0.768	NPC295259
Intermediate Similarity	0.7674	NPC2771
Intermediate Similarity	0.7674	NPC53305
Intermediate Similarity	0.7674	NPC257589
Intermediate Similarity	0.7667	NPC321252
Intermediate Similarity	0.7667	NPC141068
Intermediate Similarity	0.7667	NPC63345
Intermediate Similarity	0.7667	NPC252544
Intermediate Similarity	0.7664	NPC71903
Intermediate Similarity	0.7661	NPC325295
Intermediate Similarity	0.7661	NPC76308
Intermediate Similarity	0.7661	NPC240664
Intermediate Similarity	0.7656	NPC279379
Intermediate Similarity	0.7656	NPC14141
Intermediate Similarity	0.7656	NPC320287
Intermediate Similarity	0.7656	NPC93730
Intermediate Similarity	0.7652	NPC109778
Intermediate Similarity	0.7647	NPC201959
Intermediate Similarity	0.7647	NPC75440
Intermediate Similarity	0.7647	NPC471069
Intermediate Similarity	0.7647	NPC471068
Intermediate Similarity	0.7642	NPC220540
Intermediate Similarity	0.7638	NPC472271
Intermediate Similarity	0.7638	NPC314329
Intermediate Similarity	0.7634	NPC2401
Intermediate Similarity	0.763	NPC113295
Intermediate Similarity	0.7627	NPC188677
Intermediate Similarity	0.7627	NPC95178
Intermediate Similarity	0.7627	NPC326801
Intermediate Similarity	0.7627	NPC70843
Intermediate Similarity	0.7627	NPC29989
Intermediate Similarity	0.7627	NPC69332
Intermediate Similarity	0.7623	NPC303522
Intermediate Similarity	0.7619	NPC233282
Intermediate Similarity	0.7615	NPC92207
Intermediate Similarity	0.7615	NPC120225
Intermediate Similarity	0.7615	NPC84076
Intermediate Similarity	0.7615	NPC303680
Intermediate Similarity	0.7615	NPC127937
Intermediate Similarity	0.7615	NPC179777
Intermediate Similarity	0.7615	NPC213552
Intermediate Similarity	0.7615	NPC90128
Intermediate Similarity	0.7609	NPC310370
Intermediate Similarity	0.7609	NPC183642
Intermediate Similarity	0.7609	NPC155552
Intermediate Similarity	0.7609	NPC170812
Intermediate Similarity	0.7607	NPC12987
Intermediate Similarity	0.7607	NPC474603
Intermediate Similarity	0.7603	NPC23332
Intermediate Similarity	0.7603	NPC177576
Intermediate Similarity	0.76	NPC94298
Intermediate Similarity	0.76	NPC159916
Intermediate Similarity	0.76	NPC27633
Intermediate Similarity	0.76	NPC74821
Intermediate Similarity	0.76	NPC32298
Intermediate Similarity	0.76	NPC101503
Intermediate Similarity	0.7597	NPC193805
Intermediate Similarity	0.7597	NPC107846
Intermediate Similarity	0.7594	NPC104854
Intermediate Similarity	0.7594	NPC250727
Intermediate Similarity	0.7591	NPC284409
Intermediate Similarity	0.7591	NPC471070
Intermediate Similarity	0.7591	NPC471072
Intermediate Similarity	0.7591	NPC471071
Intermediate Similarity	0.7586	NPC300166
Intermediate Similarity	0.7583	NPC326187
Intermediate Similarity	0.7578	NPC311219
Intermediate Similarity	0.7578	NPC116562
Intermediate Similarity	0.7576	NPC473019
Intermediate Similarity	0.7576	NPC214246
Intermediate Similarity	0.7571	NPC473090
Intermediate Similarity	0.7571	NPC160378
Intermediate Similarity	0.7565	NPC471576
Intermediate Similarity	0.7561	NPC114144
Intermediate Similarity	0.7557	NPC123228
Intermediate Similarity	0.7557	NPC151167
Intermediate Similarity	0.7557	NPC121104
Intermediate Similarity	0.7557	NPC5018
Intermediate Similarity	0.7557	NPC123722
Intermediate Similarity	0.7557	NPC473993
Intermediate Similarity	0.7557	NPC276466

Drug Structure

NPD1894 OpenBabel08211701392D 23 24 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 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 3.4641 2.0000 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 -2.5981 -2.5000 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 -0.8660 -1.5000 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 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 4.3301 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 5.1962 2.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 -5.1962 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 2 0 0 0 0 2 5 2 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007594
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	633.80
ALogP	3.9752
MLogP	2.56
XLogP	6.116
HDA	2
HBD	1
Rotatable Bonds	10
TPSA	46.53
RO5 Violation	1