NPASS drugs

Drug Information

Drug ID:	NPD4732
Drug Name:	BAL-2299
Molecular Formula:	C21H30F6O3
Canonical SMILES:	O[C@H]1C[C@H](O)CC(=C/C=C/CCCC(C/C=CC(C(F)(F)F)(C(F)(F)F)O)(C)C)C1
Standard InCHI:	InChI=1S/C21H30F6O3/c1-18(2,10-7-11-19(30,20(22,23)24)21(25,26)27)9-6-4-3-5-8-15-12-16(28)14-17(29)13-15/h3,5,7-8,11,16-17,28-30H,4,6,9-10,12-14H2,1-2H3/b5-3+,11-7-/t16-,17-/m1/s1
Standard InCHIKey:	PKGBMNJPRJDFJA-KROAHAAKSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4732

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	82
0.1-0.2	809
0.2-0.3	3969
0.3-0.4	12019
0.4-0.5	9579
0.5-0.6	3924
0.6-0.7	489
0.7-0.8	19
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	0.7407	NPC324772
Intermediate Similarity	0.7317	NPC320525
Intermediate Similarity	0.726	NPC110241
Intermediate Similarity	0.7246	NPC48891
Intermediate Similarity	0.72	NPC73603
Intermediate Similarity	0.7183	NPC475931
Intermediate Similarity	0.7164	NPC35756
Intermediate Similarity	0.7162	NPC308844
Intermediate Similarity	0.716	NPC475980
Intermediate Similarity	0.7143	NPC320548
Intermediate Similarity	0.7108	NPC249423
Intermediate Similarity	0.7051	NPC95863
Intermediate Similarity	0.7042	NPC181872
Intermediate Similarity	0.7042	NPC226848
Intermediate Similarity	0.7	NPC171148
Intermediate Similarity	0.7	NPC60818
Intermediate Similarity	0.7	NPC313179
Intermediate Similarity	0.7	NPC69383
Intermediate Similarity	0.7	NPC23231
Remote Similarity	0.6988	NPC236707
Remote Similarity	0.6974	NPC476650
Remote Similarity	0.6974	NPC82337
Remote Similarity	0.6966	NPC19771
Remote Similarity	0.6962	NPC130665
Remote Similarity	0.6944	NPC122239
Remote Similarity	0.6933	NPC86856
Remote Similarity	0.6914	NPC253190
Remote Similarity	0.6905	NPC471270
Remote Similarity	0.6892	NPC473508
Remote Similarity	0.6883	NPC305698
Remote Similarity	0.6875	NPC306727
Remote Similarity	0.6857	NPC227135
Remote Similarity	0.6857	NPC329686
Remote Similarity	0.6849	NPC240506
Remote Similarity	0.6842	NPC267027
Remote Similarity	0.6829	NPC31037
Remote Similarity	0.6824	NPC259858
Remote Similarity	0.6813	NPC310013
Remote Similarity	0.6812	NPC474496
Remote Similarity	0.6806	NPC155025
Remote Similarity	0.6795	NPC217570
Remote Similarity	0.6795	NPC90115
Remote Similarity	0.6795	NPC239373
Remote Similarity	0.6795	NPC471560
Remote Similarity	0.6795	NPC329989
Remote Similarity	0.679	NPC32832
Remote Similarity	0.6786	NPC96362
Remote Similarity	0.6786	NPC471266
Remote Similarity	0.6786	NPC95124
Remote Similarity	0.6782	NPC298595
Remote Similarity	0.6761	NPC249645
Remote Similarity	0.6761	NPC55412
Remote Similarity	0.6757	NPC475251
Remote Similarity	0.6757	NPC68679
Remote Similarity	0.6757	NPC207007
Remote Similarity	0.6757	NPC321867
Remote Similarity	0.6753	NPC259299
Remote Similarity	0.6753	NPC45782
Remote Similarity	0.6753	NPC114651
Remote Similarity	0.6744	NPC470384
Remote Similarity	0.6714	NPC110732
Remote Similarity	0.6709	NPC189745
Remote Similarity	0.6709	NPC9161
Remote Similarity	0.6709	NPC49422
Remote Similarity	0.6709	NPC34834
Remote Similarity	0.6707	NPC265588
Remote Similarity	0.6706	NPC476646
Remote Similarity	0.6705	NPC61527
Remote Similarity	0.6667	NPC117804
Remote Similarity	0.6667	NPC238485
Remote Similarity	0.6667	NPC329090
Remote Similarity	0.6667	NPC27395
Remote Similarity	0.6667	NPC83702
Remote Similarity	0.6667	NPC471238
Remote Similarity	0.6628	NPC477385
Remote Similarity	0.6628	NPC477390
Remote Similarity	0.6628	NPC50964
Remote Similarity	0.6627	NPC91594
Remote Similarity	0.6625	NPC477792
Remote Similarity	0.6625	NPC471272
Remote Similarity	0.6623	NPC311736
Remote Similarity	0.6623	NPC250977
Remote Similarity	0.6622	NPC66020
Remote Similarity	0.6622	NPC99487
Remote Similarity	0.6622	NPC471081
Remote Similarity	0.662	NPC251666
Remote Similarity	0.662	NPC232247
Remote Similarity	0.6618	NPC474460
Remote Similarity	0.6593	NPC3345
Remote Similarity	0.6593	NPC291484
Remote Similarity	0.6593	NPC80561
Remote Similarity	0.6593	NPC204188
Remote Similarity	0.6593	NPC11216
Remote Similarity	0.6593	NPC329596
Remote Similarity	0.6591	NPC470360
Remote Similarity	0.6585	NPC319090
Remote Similarity	0.6585	NPC328104
Remote Similarity	0.6582	NPC304690
Remote Similarity	0.6582	NPC167272
Remote Similarity	0.6582	NPC473893
Remote Similarity	0.6582	NPC74722
Remote Similarity	0.6582	NPC269877
Remote Similarity	0.6579	NPC300593
Remote Similarity	0.6579	NPC96793
Remote Similarity	0.6579	NPC323424
Remote Similarity	0.6548	NPC4436
Remote Similarity	0.6548	NPC68119
Remote Similarity	0.6548	NPC167891
Remote Similarity	0.6548	NPC83351
Remote Similarity	0.6548	NPC13823
Remote Similarity	0.6543	NPC265485
Remote Similarity	0.6543	NPC68443
Remote Similarity	0.6543	NPC220939
Remote Similarity	0.6538	NPC69649
Remote Similarity	0.6538	NPC68703
Remote Similarity	0.6538	NPC163290
Remote Similarity	0.6538	NPC106613
Remote Similarity	0.6533	NPC225342
Remote Similarity	0.6522	NPC473672
Remote Similarity	0.6522	NPC474495
Remote Similarity	0.6522	NPC41554
Remote Similarity	0.6522	NPC59408
Remote Similarity	0.6522	NPC97404
Remote Similarity	0.6522	NPC71053
Remote Similarity	0.6517	NPC261266
Remote Similarity	0.6517	NPC6391
Remote Similarity	0.6517	NPC299068
Remote Similarity	0.6517	NPC293287
Remote Similarity	0.6517	NPC152808
Remote Similarity	0.6512	NPC264245
Remote Similarity	0.6512	NPC209620
Remote Similarity	0.6512	NPC23852
Remote Similarity	0.6506	NPC471658
Remote Similarity	0.6506	NPC256720
Remote Similarity	0.6506	NPC63958
Remote Similarity	0.6506	NPC236228
Remote Similarity	0.6506	NPC315261
Remote Similarity	0.65	NPC283316
Remote Similarity	0.6494	NPC473722
Remote Similarity	0.6494	NPC19569
Remote Similarity	0.6484	NPC470361
Remote Similarity	0.6484	NPC49783
Remote Similarity	0.6484	NPC128066
Remote Similarity	0.6484	NPC257485
Remote Similarity	0.6477	NPC186155
Remote Similarity	0.6477	NPC205845
Remote Similarity	0.6477	NPC231310
Remote Similarity	0.6477	NPC474493
Remote Similarity	0.6477	NPC78673
Remote Similarity	0.6477	NPC160517
Remote Similarity	0.6471	NPC80471
Remote Similarity	0.6471	NPC110373
Remote Similarity	0.6471	NPC5908
Remote Similarity	0.6463	NPC471797
Remote Similarity	0.6463	NPC24590
Remote Similarity	0.6463	NPC476366
Remote Similarity	0.6463	NPC201048
Remote Similarity	0.6463	NPC227814
Remote Similarity	0.6463	NPC144995
Remote Similarity	0.6456	NPC224532
Remote Similarity	0.6456	NPC96484
Remote Similarity	0.6456	NPC167527
Remote Similarity	0.6447	NPC474155
Remote Similarity	0.6447	NPC83200
Remote Similarity	0.6447	NPC473759
Remote Similarity	0.6444	NPC199382
Remote Similarity	0.6438	NPC52012
Remote Similarity	0.6437	NPC49964
Remote Similarity	0.6437	NPC472465
Remote Similarity	0.6437	NPC224455
Remote Similarity	0.6429	NPC470758
Remote Similarity	0.6429	NPC476007
Remote Similarity	0.6429	NPC82666
Remote Similarity	0.6429	NPC470711
Remote Similarity	0.6429	NPC471798
Remote Similarity	0.6429	NPC97173
Remote Similarity	0.642	NPC242001
Remote Similarity	0.642	NPC477087
Remote Similarity	0.642	NPC471268
Remote Similarity	0.642	NPC477086
Remote Similarity	0.642	NPC471271
Remote Similarity	0.642	NPC469343
Remote Similarity	0.6413	NPC245410
Remote Similarity	0.6413	NPC270511
Remote Similarity	0.6413	NPC192437
Remote Similarity	0.6413	NPC470390
Remote Similarity	0.6413	NPC14380
Remote Similarity	0.6413	NPC191323
Remote Similarity	0.641	NPC202017
Remote Similarity	0.641	NPC326310
Remote Similarity	0.641	NPC149680
Remote Similarity	0.641	NPC476406
Remote Similarity	0.64	NPC176621
Remote Similarity	0.6395	NPC113024
Remote Similarity	0.6395	NPC474592
Remote Similarity	0.6395	NPC164840
Remote Similarity	0.6395	NPC234193
Remote Similarity	0.6395	NPC209944
Remote Similarity	0.6395	NPC241290
Remote Similarity	0.6389	NPC298299

Drug Structure

NPD4732 OpenBabel08211705272D 33 33 0 0 1 0 0 0 0 0999 V2000 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 1.0000 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 -1.5000 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 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 -6.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6962 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 0.8660 -0.5000 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 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 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 -8.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6962 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0622 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.5622 1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.0622 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.6962 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8301 2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.6962 1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 -7.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 15 2 3 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 28 1 6 0 0 0 17 29 1 1 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 30 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 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009872
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	444.21
ALogP	2.7396
MLogP	2.78
XLogP	6.448
HDA	3
HBD	3
Rotatable Bonds	21
TPSA	60.69
RO5 Violation	1