NPASS drugs

Drug Information

Drug ID:	NPD4307
Drug Name:	Tecarfarin Sodium
Molecular Formula:	C21H14F6O5.Na
Canonical SMILES:	O=C(c1ccc(cc1)Cc1c(=O)oc2c(c1[O-])cccc2)OC(C(F)(F)F)(C(F)(F)F)C.[Na+]
Standard InCHI:	InChI=1S/C21H14F6O5.Na/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30;/h2-9,28H,10H2,1H3;/q;+1/p-1
Standard InCHIKey:	DTAROZQXDYVCQR-UHFFFAOYSA-M
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4307

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	265
0.1-0.2	1343
0.2-0.3	2766
0.3-0.4	7314
0.4-0.5	5935
0.5-0.6	3431
0.6-0.7	7515
0.7-0.8	2285
0.8-0.85	35
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	0.8571	NPC238309
Intermediate Similarity	0.844	NPC24075
Intermediate Similarity	0.8425	NPC45104
Intermediate Similarity	0.8417	NPC103001
Intermediate Similarity	0.8372	NPC230951
Intermediate Similarity	0.8333	NPC107846
Intermediate Similarity	0.8333	NPC66705
Intermediate Similarity	0.8298	NPC136095
Intermediate Similarity	0.8295	NPC54243
Intermediate Similarity	0.8284	NPC161322
Intermediate Similarity	0.8235	NPC2989
Intermediate Similarity	0.8231	NPC474874
Intermediate Similarity	0.8217	NPC32298
Intermediate Similarity	0.8195	NPC89630
Intermediate Similarity	0.8182	NPC311219
Intermediate Similarity	0.8175	NPC301717
Intermediate Similarity	0.8154	NPC35744
Intermediate Similarity	0.8099	NPC476191
Intermediate Similarity	0.8074	NPC474264
Intermediate Similarity	0.806	NPC56332
Intermediate Similarity	0.806	NPC193805
Intermediate Similarity	0.8058	NPC287533
Intermediate Similarity	0.8042	NPC473209
Intermediate Similarity	0.8029	NPC473019
Intermediate Similarity	0.8015	NPC264976
Intermediate Similarity	0.8015	NPC37512
Intermediate Similarity	0.8015	NPC41721
Intermediate Similarity	0.8015	NPC298884
Intermediate Similarity	0.8015	NPC98748
Intermediate Similarity	0.8015	NPC201284
Intermediate Similarity	0.8014	NPC104796
Intermediate Similarity	0.8	NPC2771
Intermediate Similarity	0.8	NPC292998
Intermediate Similarity	0.8	NPC4164
Intermediate Similarity	0.8	NPC165556
Intermediate Similarity	0.8	NPC217423
Intermediate Similarity	0.7986	NPC171094
Intermediate Similarity	0.7985	NPC315807
Intermediate Similarity	0.7984	NPC188907
Intermediate Similarity	0.7972	NPC71903
Intermediate Similarity	0.7971	NPC282230
Intermediate Similarity	0.7971	NPC183348
Intermediate Similarity	0.797	NPC314329
Intermediate Similarity	0.7959	NPC60389
Intermediate Similarity	0.7958	NPC472516
Intermediate Similarity	0.7958	NPC254741
Intermediate Similarity	0.7956	NPC125887
Intermediate Similarity	0.7945	NPC295696
Intermediate Similarity	0.7941	NPC329272
Intermediate Similarity	0.7933	NPC189773
Intermediate Similarity	0.7929	NPC55147
Intermediate Similarity	0.7929	NPC472591
Intermediate Similarity	0.7929	NPC54503
Intermediate Similarity	0.7926	NPC229113
Intermediate Similarity	0.7923	NPC470860
Intermediate Similarity	0.7923	NPC33717
Intermediate Similarity	0.7917	NPC310370
Intermediate Similarity	0.7917	NPC170812
Intermediate Similarity	0.7917	NPC183642
Intermediate Similarity	0.7914	NPC196979
Intermediate Similarity	0.7914	NPC15083
Intermediate Similarity	0.7914	NPC470976
Intermediate Similarity	0.7914	NPC470977
Intermediate Similarity	0.7902	NPC307883
Intermediate Similarity	0.7902	NPC253616
Intermediate Similarity	0.7899	NPC66246
Intermediate Similarity	0.7899	NPC170546
Intermediate Similarity	0.7895	NPC322569
Intermediate Similarity	0.7883	NPC264428
Intermediate Similarity	0.7877	NPC1534
Intermediate Similarity	0.7877	NPC472840
Intermediate Similarity	0.7868	NPC88403
Intermediate Similarity	0.7862	NPC474037
Intermediate Similarity	0.7857	NPC278556
Intermediate Similarity	0.7857	NPC284424
Intermediate Similarity	0.7857	NPC474340
Intermediate Similarity	0.7857	NPC175159
Intermediate Similarity	0.7857	NPC307289
Intermediate Similarity	0.7852	NPC93730
Intermediate Similarity	0.7847	NPC36414
Intermediate Similarity	0.7842	NPC228184
Intermediate Similarity	0.7842	NPC109778
Intermediate Similarity	0.7842	NPC86774
Intermediate Similarity	0.7842	NPC327457
Intermediate Similarity	0.7838	NPC154217
Intermediate Similarity	0.7838	NPC211565
Intermediate Similarity	0.7832	NPC268081
Intermediate Similarity	0.7832	NPC161196
Intermediate Similarity	0.7832	NPC471542
Intermediate Similarity	0.7829	NPC477691
Intermediate Similarity	0.7826	NPC2401
Intermediate Similarity	0.7823	NPC71739
Intermediate Similarity	0.782	NPC168050
Intermediate Similarity	0.782	NPC246214
Intermediate Similarity	0.782	NPC193193
Intermediate Similarity	0.782	NPC31314
Intermediate Similarity	0.7812	NPC233238
Intermediate Similarity	0.7803	NPC171023
Intermediate Similarity	0.7801	NPC473655
Intermediate Similarity	0.7801	NPC101294
Intermediate Similarity	0.7801	NPC182428
Intermediate Similarity	0.7795	NPC149545
Intermediate Similarity	0.7794	NPC470163
Intermediate Similarity	0.7794	NPC470162
Intermediate Similarity	0.7794	NPC111347
Intermediate Similarity	0.7793	NPC472515
Intermediate Similarity	0.7793	NPC155552
Intermediate Similarity	0.7793	NPC254994
Intermediate Similarity	0.7793	NPC472523
Intermediate Similarity	0.7786	NPC472517
Intermediate Similarity	0.7786	NPC137264
Intermediate Similarity	0.7785	NPC140120
Intermediate Similarity	0.7785	NPC180477
Intermediate Similarity	0.7778	NPC157855
Intermediate Similarity	0.7778	NPC332594
Intermediate Similarity	0.7778	NPC38153
Intermediate Similarity	0.7778	NPC228661
Intermediate Similarity	0.7778	NPC221046
Intermediate Similarity	0.777	NPC1886
Intermediate Similarity	0.777	NPC469953
Intermediate Similarity	0.777	NPC196137
Intermediate Similarity	0.7763	NPC477690
Intermediate Similarity	0.7762	NPC223616
Intermediate Similarity	0.7762	NPC115861
Intermediate Similarity	0.776	NPC139891
Intermediate Similarity	0.7755	NPC36181
Intermediate Similarity	0.7755	NPC251372
Intermediate Similarity	0.7748	NPC474660
Intermediate Similarity	0.7748	NPC473466
Intermediate Similarity	0.7746	NPC223354
Intermediate Similarity	0.774	NPC235239
Intermediate Similarity	0.7737	NPC170749
Intermediate Similarity	0.7737	NPC224657
Intermediate Similarity	0.7733	NPC161864
Intermediate Similarity	0.7733	NPC208303
Intermediate Similarity	0.773	NPC19157
Intermediate Similarity	0.7727	NPC469954
Intermediate Similarity	0.7724	NPC17848
Intermediate Similarity	0.7718	NPC181388
Intermediate Similarity	0.7718	NPC57470
Intermediate Similarity	0.7718	NPC196114
Intermediate Similarity	0.7718	NPC470322
Intermediate Similarity	0.7718	NPC473927
Intermediate Similarity	0.7714	NPC115998
Intermediate Similarity	0.7714	NPC7569
Intermediate Similarity	0.7714	NPC39753
Intermediate Similarity	0.771	NPC51345
Intermediate Similarity	0.7708	NPC471068
Intermediate Similarity	0.7708	NPC471069
Intermediate Similarity	0.7703	NPC112791
Intermediate Similarity	0.7703	NPC188632
Intermediate Similarity	0.7703	NPC470296
Intermediate Similarity	0.7703	NPC87609
Intermediate Similarity	0.7703	NPC94794
Intermediate Similarity	0.7703	NPC196459
Intermediate Similarity	0.7698	NPC157212
Intermediate Similarity	0.7697	NPC39819
Intermediate Similarity	0.7692	NPC125269
Intermediate Similarity	0.7692	NPC298900
Intermediate Similarity	0.7687	NPC103362
Intermediate Similarity	0.7687	NPC118840
Intermediate Similarity	0.7687	NPC205006
Intermediate Similarity	0.7687	NPC254010
Intermediate Similarity	0.7687	NPC64908
Intermediate Similarity	0.7687	NPC470092
Intermediate Similarity	0.7687	NPC147688
Intermediate Similarity	0.7687	NPC156590
Intermediate Similarity	0.7682	NPC474052
Intermediate Similarity	0.7682	NPC469932
Intermediate Similarity	0.7682	NPC103116
Intermediate Similarity	0.7682	NPC474648
Intermediate Similarity	0.7682	NPC70764
Intermediate Similarity	0.7682	NPC164299
Intermediate Similarity	0.7681	NPC237868
Intermediate Similarity	0.7681	NPC471826
Intermediate Similarity	0.7676	NPC472524
Intermediate Similarity	0.7671	NPC262635
Intermediate Similarity	0.7671	NPC11566
Intermediate Similarity	0.7669	NPC293424
Intermediate Similarity	0.7669	NPC152159
Intermediate Similarity	0.7669	NPC152306
Intermediate Similarity	0.7667	NPC218300
Intermediate Similarity	0.7667	NPC249942
Intermediate Similarity	0.7667	NPC297886
Intermediate Similarity	0.7667	NPC282335
Intermediate Similarity	0.7664	NPC201667
Intermediate Similarity	0.7664	NPC73413
Intermediate Similarity	0.7664	NPC291899
Intermediate Similarity	0.766	NPC141549
Intermediate Similarity	0.7656	NPC259554
Intermediate Similarity	0.7655	NPC250266
Intermediate Similarity	0.7655	NPC471072
Intermediate Similarity	0.7655	NPC266597
Intermediate Similarity	0.7655	NPC471070
Intermediate Similarity	0.7655	NPC471071
Intermediate Similarity	0.7652	NPC128633
Intermediate Similarity	0.7652	NPC316062
Intermediate Similarity	0.7651	NPC131766
Intermediate Similarity	0.7651	NPC469764
Intermediate Similarity	0.7651	NPC311741

Drug Structure

NPD4307 OpenBabel08211705262D 33 34 0 0 0 0 0 0 0 0999 V2000 1.7321 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.2321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9641 -1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -5.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 -1.1874 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 13 2 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 31 1 0 0 0 0 16 28 1 0 0 0 0 17 29 2 0 0 0 0 17 32 1 0 0 0 0 18 30 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 M CHG 2 28 -1 33 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	459.07
ALogP	1.6561
MLogP	2.56
XLogP	8.073
HDA	4
HBD	0
Rotatable Bonds	15
TPSA	75.66
RO5 Violation	1