NPASS drugs

Drug Information

Drug ID:	NPD5895
Drug Name:
Molecular Formula:	C24H26F2N2O5S
Canonical SMILES:	FC(Oc1ccc(cc1)[C@@H](Cc1ccccc1)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)F
Standard InCHI:	InChI=1S/C24H26F2N2O5S/c1-34(31,32)28-21-14-18(9-12-22(21)29)23(30)15-27-20(13-16-5-3-2-4-6-16)17-7-10-19(11-8-17)33-24(25)26/h2-12,14,20,23-24,27-30H,13,15H2,1H3/t20-,23+/m1/s1
Standard InCHIKey:	XWLVOJZVWRCRMD-OFNKIYASSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5895

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	219
0.1-0.2	1368
0.2-0.3	8101
0.3-0.4	4787
0.4-0.5	9210
0.5-0.6	6377
0.6-0.7	816
0.7-0.8	12
0.8-0.85	0
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	0.7396	NPC314113
Intermediate Similarity	0.7204	NPC473432
Intermediate Similarity	0.7174	NPC195392
Intermediate Similarity	0.7167	NPC37205
Intermediate Similarity	0.7167	NPC160931
Intermediate Similarity	0.7128	NPC78284
Intermediate Similarity	0.7119	NPC207824
Intermediate Similarity	0.7119	NPC60538
Intermediate Similarity	0.7039	NPC277669
Intermediate Similarity	0.7039	NPC76213
Intermediate Similarity	0.7027	NPC209377
Intermediate Similarity	0.7024	NPC313466
Remote Similarity	0.6989	NPC56887
Remote Similarity	0.6989	NPC193853
Remote Similarity	0.6989	NPC223077
Remote Similarity	0.6961	NPC10730
Remote Similarity	0.6961	NPC10875
Remote Similarity	0.694	NPC79328
Remote Similarity	0.6923	NPC320088
Remote Similarity	0.6895	NPC66341
Remote Similarity	0.6895	NPC477020
Remote Similarity	0.6895	NPC192135
Remote Similarity	0.6888	NPC474059
Remote Similarity	0.6881	NPC214368
Remote Similarity	0.6878	NPC69712
Remote Similarity	0.6878	NPC26240
Remote Similarity	0.6878	NPC477562
Remote Similarity	0.6868	NPC2295
Remote Similarity	0.6868	NPC477564
Remote Similarity	0.6862	NPC150879
Remote Similarity	0.6856	NPC313886
Remote Similarity	0.6856	NPC476575
Remote Similarity	0.685	NPC314948
Remote Similarity	0.6845	NPC134858
Remote Similarity	0.6842	NPC108434
Remote Similarity	0.6842	NPC475215
Remote Similarity	0.6821	NPC276674
Remote Similarity	0.6821	NPC33902
Remote Similarity	0.6809	NPC81247
Remote Similarity	0.6809	NPC476573
Remote Similarity	0.6809	NPC35627
Remote Similarity	0.6798	NPC185838
Remote Similarity	0.6793	NPC29647
Remote Similarity	0.6791	NPC233650
Remote Similarity	0.6789	NPC109925
Remote Similarity	0.6784	NPC117717
Remote Similarity	0.6784	NPC208757
Remote Similarity	0.678	NPC473422
Remote Similarity	0.6778	NPC476571
Remote Similarity	0.6778	NPC428
Remote Similarity	0.6778	NPC24233
Remote Similarity	0.6778	NPC147390
Remote Similarity	0.6778	NPC246587
Remote Similarity	0.6778	NPC135538
Remote Similarity	0.6772	NPC210140
Remote Similarity	0.6766	NPC478049
Remote Similarity	0.676	NPC245974
Remote Similarity	0.6757	NPC231862
Remote Similarity	0.6755	NPC284183
Remote Similarity	0.6755	NPC4138
Remote Similarity	0.6755	NPC121275
Remote Similarity	0.6755	NPC169743
Remote Similarity	0.6753	NPC474507
Remote Similarity	0.6738	NPC204179
Remote Similarity	0.6731	NPC477160
Remote Similarity	0.6722	NPC191376
Remote Similarity	0.6722	NPC179825
Remote Similarity	0.6722	NPC321505
Remote Similarity	0.672	NPC92191
Remote Similarity	0.672	NPC59028
Remote Similarity	0.672	NPC7393
Remote Similarity	0.672	NPC221864
Remote Similarity	0.6707	NPC307020
Remote Similarity	0.6707	NPC328267
Remote Similarity	0.6701	NPC190461
Remote Similarity	0.6684	NPC235143
Remote Similarity	0.6684	NPC271388
Remote Similarity	0.6684	NPC275132
Remote Similarity	0.6684	NPC205255
Remote Similarity	0.6684	NPC230956
Remote Similarity	0.6684	NPC248642
Remote Similarity	0.6684	NPC119649
Remote Similarity	0.6684	NPC329969
Remote Similarity	0.6667	NPC126284
Remote Similarity	0.6667	NPC267408
Remote Similarity	0.6667	NPC477186
Remote Similarity	0.6667	NPC119068
Remote Similarity	0.6667	NPC40496
Remote Similarity	0.665	NPC135772
Remote Similarity	0.665	NPC156576
Remote Similarity	0.6649	NPC80759
Remote Similarity	0.6649	NPC476577
Remote Similarity	0.6649	NPC79402
Remote Similarity	0.6649	NPC173416
Remote Similarity	0.6649	NPC225381
Remote Similarity	0.6649	NPC148709
Remote Similarity	0.6648	NPC247298
Remote Similarity	0.6648	NPC294249
Remote Similarity	0.6633	NPC476574
Remote Similarity	0.6633	NPC477561
Remote Similarity	0.6633	NPC257269
Remote Similarity	0.6633	NPC230276
Remote Similarity	0.6633	NPC155442
Remote Similarity	0.6633	NPC312918
Remote Similarity	0.6632	NPC2314
Remote Similarity	0.6632	NPC285941
Remote Similarity	0.6631	NPC57105
Remote Similarity	0.663	NPC206372
Remote Similarity	0.663	NPC203424
Remote Similarity	0.663	NPC476151
Remote Similarity	0.6614	NPC1229
Remote Similarity	0.6614	NPC324144
Remote Similarity	0.6614	NPC475393
Remote Similarity	0.6613	NPC203784
Remote Similarity	0.6613	NPC170503
Remote Similarity	0.6613	NPC126519
Remote Similarity	0.6612	NPC88249
Remote Similarity	0.6612	NPC151895
Remote Similarity	0.6612	NPC97221
Remote Similarity	0.6612	NPC192768
Remote Similarity	0.6612	NPC220858
Remote Similarity	0.661	NPC323123
Remote Similarity	0.66	NPC82457
Remote Similarity	0.66	NPC274661
Remote Similarity	0.66	NPC11296
Remote Similarity	0.66	NPC175890
Remote Similarity	0.66	NPC48490
Remote Similarity	0.6598	NPC477558
Remote Similarity	0.6597	NPC81218
Remote Similarity	0.6597	NPC158376
Remote Similarity	0.6597	NPC12053
Remote Similarity	0.6597	NPC145832
Remote Similarity	0.6597	NPC117188
Remote Similarity	0.6597	NPC306555
Remote Similarity	0.6597	NPC205421
Remote Similarity	0.6597	NPC474931
Remote Similarity	0.6596	NPC205167
Remote Similarity	0.658	NPC168153
Remote Similarity	0.6579	NPC78222
Remote Similarity	0.6579	NPC96603
Remote Similarity	0.6579	NPC253043
Remote Similarity	0.6579	NPC212794
Remote Similarity	0.6579	NPC136508
Remote Similarity	0.6579	NPC306843
Remote Similarity	0.6579	NPC196447
Remote Similarity	0.6579	NPC477563
Remote Similarity	0.6579	NPC13504
Remote Similarity	0.6578	NPC306366
Remote Similarity	0.6573	NPC213206
Remote Similarity	0.6573	NPC474915
Remote Similarity	0.6573	NPC328750
Remote Similarity	0.6573	NPC188163
Remote Similarity	0.6573	NPC204546
Remote Similarity	0.6568	NPC95733
Remote Similarity	0.6568	NPC62101
Remote Similarity	0.6567	NPC60295
Remote Similarity	0.6567	NPC191132
Remote Similarity	0.6567	NPC475754
Remote Similarity	0.6564	NPC10286
Remote Similarity	0.6564	NPC213
Remote Similarity	0.6562	NPC73280
Remote Similarity	0.6559	NPC187022
Remote Similarity	0.6559	NPC172765
Remote Similarity	0.6559	NPC5238
Remote Similarity	0.6559	NPC469817
Remote Similarity	0.6559	NPC276588
Remote Similarity	0.6559	NPC193949
Remote Similarity	0.6559	NPC54379
Remote Similarity	0.6559	NPC39701
Remote Similarity	0.6559	NPC80129
Remote Similarity	0.6559	NPC295691
Remote Similarity	0.6559	NPC204828
Remote Similarity	0.6559	NPC278799
Remote Similarity	0.6559	NPC207757
Remote Similarity	0.6559	NPC110416
Remote Similarity	0.6559	NPC184026
Remote Similarity	0.6559	NPC249797
Remote Similarity	0.6559	NPC2413
Remote Similarity	0.6559	NPC189266
Remote Similarity	0.6559	NPC127674
Remote Similarity	0.6558	NPC469594
Remote Similarity	0.6557	NPC477565
Remote Similarity	0.6557	NPC103379
Remote Similarity	0.6554	NPC211468
Remote Similarity	0.6554	NPC170170
Remote Similarity	0.6554	NPC219233
Remote Similarity	0.655	NPC474904
Remote Similarity	0.6548	NPC469829
Remote Similarity	0.6545	NPC268503
Remote Similarity	0.6545	NPC240841
Remote Similarity	0.6545	NPC256012
Remote Similarity	0.6545	NPC250846
Remote Similarity	0.6545	NPC317272
Remote Similarity	0.6545	NPC42549
Remote Similarity	0.6538	NPC470484
Remote Similarity	0.6538	NPC87714
Remote Similarity	0.6529	NPC320242
Remote Similarity	0.6529	NPC29477
Remote Similarity	0.6528	NPC152212
Remote Similarity	0.6526	NPC124433

Drug Structure

NPD5895 OpenBabel08211708292D 38 40 0 0 1 0 0 0 0 0999 V2000 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 3.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0000 5.1962 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -11.5000 4.3301 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 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 6 2 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 17 2 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 27 1 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 19 33 1 0 0 0 0 20 13 1 1 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 15 1 1 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 33 1 0 0 0 0 27 35 1 0 0 0 0 28 34 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 34 2 0 0 0 0 32 34 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC008009
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9870286
ChEBI
CAS Number

Drug Properties

Molecular Weight	492.15
ALogP	-1.4319
MLogP	3
XLogP	6.117
HDA	5
HBD	4
Rotatable Bonds	16
TPSA	116.27
RO5 Violation	2