NPASS drugs

Drug Information

Drug ID:	NPD3926
Drug Name:	BNC-105
Molecular Formula:	C20H21O10P
Canonical SMILES:	COc1cc(cc(c1OC)OC)C(=O)c1c(C)oc2c1ccc(c2OP(=O)([O-])[O-])OC
Standard InCHI:	InChI=1S/C20H21O10P/c1-10-16(17(21)11-8-14(26-3)19(28-5)15(9-11)27-4)12-6-7-13(25-2)20(18(12)29-10)30-31(22,23)24/h6-9H,1-5H3,(H2,22,23,24)/p-2
Standard InCHIKey:	MYDHDVLPMRNDAZ-UHFFFAOYSA-L
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3926

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	395
0.1-0.2	1451
0.2-0.3	3378
0.3-0.4	8012
0.4-0.5	4738
0.5-0.6	3115
0.6-0.7	4812
0.7-0.8	4237
0.8-0.85	707
0.85-0.9	45
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	0.8846	NPC117463
High Similarity	0.8834	NPC272722
High Similarity	0.8727	NPC36320
High Similarity	0.8727	NPC45449
High Similarity	0.8727	NPC187923
High Similarity	0.872	NPC84515
High Similarity	0.872	NPC312056
High Similarity	0.8667	NPC1706
High Similarity	0.8667	NPC39305
High Similarity	0.8667	NPC59295
High Similarity	0.8667	NPC1755
High Similarity	0.8667	NPC263092
High Similarity	0.8659	NPC188486
High Similarity	0.865	NPC250076
High Similarity	0.8642	NPC472461
High Similarity	0.8642	NPC45131
High Similarity	0.8631	NPC476641
High Similarity	0.8608	NPC470511
High Similarity	0.8608	NPC299923
High Similarity	0.8606	NPC238995
High Similarity	0.8599	NPC136278
High Similarity	0.8599	NPC471590
High Similarity	0.8562	NPC259058
High Similarity	0.8562	NPC201547
High Similarity	0.8554	NPC65846
High Similarity	0.8554	NPC133065
High Similarity	0.8553	NPC63256
High Similarity	0.8553	NPC10304
High Similarity	0.8545	NPC216092
High Similarity	0.8544	NPC310259
High Similarity	0.8537	NPC16935
High Similarity	0.8537	NPC196879
High Similarity	0.8535	NPC113089
High Similarity	0.8535	NPC293201
High Similarity	0.8529	NPC65885
High Similarity	0.8529	NPC216842
High Similarity	0.8529	NPC476640
High Similarity	0.8529	NPC82217
High Similarity	0.8512	NPC247973
High Similarity	0.8506	NPC44573
High Similarity	0.8503	NPC39306
High Similarity	0.8503	NPC291110
High Similarity	0.85	NPC69752
High Similarity	0.85	NPC474648
High Similarity	0.85	NPC181250
Intermediate Similarity	0.8491	NPC205522
Intermediate Similarity	0.8491	NPC85233
Intermediate Similarity	0.8485	NPC243509
Intermediate Similarity	0.848	NPC287243
Intermediate Similarity	0.8476	NPC310206
Intermediate Similarity	0.8471	NPC70853
Intermediate Similarity	0.8471	NPC230619
Intermediate Similarity	0.8471	NPC475964
Intermediate Similarity	0.8471	NPC54098
Intermediate Similarity	0.8471	NPC9966
Intermediate Similarity	0.8466	NPC284353
Intermediate Similarity	0.8462	NPC247136
Intermediate Similarity	0.8457	NPC68882
Intermediate Similarity	0.8457	NPC304954
Intermediate Similarity	0.8457	NPC134677
Intermediate Similarity	0.8457	NPC207624
Intermediate Similarity	0.8452	NPC210460
Intermediate Similarity	0.8452	NPC193881
Intermediate Similarity	0.8452	NPC155264
Intermediate Similarity	0.8452	NPC67450
Intermediate Similarity	0.8452	NPC472895
Intermediate Similarity	0.8443	NPC89131
Intermediate Similarity	0.8438	NPC183236
Intermediate Similarity	0.8438	NPC261548
Intermediate Similarity	0.8434	NPC264293
Intermediate Similarity	0.843	NPC8127
Intermediate Similarity	0.843	NPC49667
Intermediate Similarity	0.8428	NPC283002
Intermediate Similarity	0.8428	NPC14958
Intermediate Similarity	0.8428	NPC40818
Intermediate Similarity	0.8428	NPC215932
Intermediate Similarity	0.8428	NPC106461
Intermediate Similarity	0.8428	NPC231013
Intermediate Similarity	0.8428	NPC302408
Intermediate Similarity	0.8428	NPC110639
Intermediate Similarity	0.8424	NPC238405
Intermediate Similarity	0.8424	NPC195832
Intermediate Similarity	0.8424	NPC104459
Intermediate Similarity	0.8424	NPC257914
Intermediate Similarity	0.8424	NPC33320
Intermediate Similarity	0.8421	NPC277510
Intermediate Similarity	0.8421	NPC473834
Intermediate Similarity	0.8412	NPC131866
Intermediate Similarity	0.8412	NPC190351
Intermediate Similarity	0.8408	NPC185607
Intermediate Similarity	0.8408	NPC29536
Intermediate Similarity	0.8408	NPC28326
Intermediate Similarity	0.8405	NPC279930
Intermediate Similarity	0.8402	NPC470704
Intermediate Similarity	0.8402	NPC50394
Intermediate Similarity	0.8402	NPC186392
Intermediate Similarity	0.8395	NPC170169
Intermediate Similarity	0.8395	NPC23668
Intermediate Similarity	0.8395	NPC474388
Intermediate Similarity	0.8395	NPC474170
Intermediate Similarity	0.8395	NPC106372
Intermediate Similarity	0.8395	NPC156244
Intermediate Similarity	0.8395	NPC472535
Intermediate Similarity	0.8395	NPC58668
Intermediate Similarity	0.8395	NPC115324
Intermediate Similarity	0.8395	NPC193976
Intermediate Similarity	0.8385	NPC238366
Intermediate Similarity	0.8383	NPC475144
Intermediate Similarity	0.8382	NPC297807
Intermediate Similarity	0.8375	NPC17816
Intermediate Similarity	0.8373	NPC298093
Intermediate Similarity	0.8372	NPC290304
Intermediate Similarity	0.8372	NPC236327
Intermediate Similarity	0.8365	NPC224687
Intermediate Similarity	0.8365	NPC296575
Intermediate Similarity	0.8365	NPC230943
Intermediate Similarity	0.8365	NPC165512
Intermediate Similarity	0.8364	NPC19097
Intermediate Similarity	0.8363	NPC174700
Intermediate Similarity	0.8354	NPC241774
Intermediate Similarity	0.8354	NPC34725
Intermediate Similarity	0.8354	NPC471746
Intermediate Similarity	0.8354	NPC255807
Intermediate Similarity	0.8354	NPC31018
Intermediate Similarity	0.8354	NPC276059
Intermediate Similarity	0.8354	NPC122623
Intermediate Similarity	0.8354	NPC148938
Intermediate Similarity	0.8353	NPC202470
Intermediate Similarity	0.8344	NPC58229
Intermediate Similarity	0.8344	NPC60211
Intermediate Similarity	0.8344	NPC67654
Intermediate Similarity	0.8344	NPC142308
Intermediate Similarity	0.8343	NPC277480
Intermediate Similarity	0.8333	NPC166753
Intermediate Similarity	0.8333	NPC260582
Intermediate Similarity	0.8333	NPC62354
Intermediate Similarity	0.8333	NPC167576
Intermediate Similarity	0.8333	NPC50728
Intermediate Similarity	0.8333	NPC230713
Intermediate Similarity	0.8333	NPC177839
Intermediate Similarity	0.8333	NPC179464
Intermediate Similarity	0.8333	NPC78335
Intermediate Similarity	0.8333	NPC189270
Intermediate Similarity	0.8333	NPC5840
Intermediate Similarity	0.8333	NPC219330
Intermediate Similarity	0.8323	NPC135325
Intermediate Similarity	0.8323	NPC476342
Intermediate Similarity	0.8314	NPC62640
Intermediate Similarity	0.8314	NPC310794
Intermediate Similarity	0.8314	NPC261471
Intermediate Similarity	0.8313	NPC195919
Intermediate Similarity	0.8313	NPC55738
Intermediate Similarity	0.8313	NPC216314
Intermediate Similarity	0.8313	NPC120924
Intermediate Similarity	0.8304	NPC28042
Intermediate Similarity	0.8303	NPC257277
Intermediate Similarity	0.8303	NPC247677
Intermediate Similarity	0.8303	NPC474983
Intermediate Similarity	0.8303	NPC265511
Intermediate Similarity	0.8303	NPC178854
Intermediate Similarity	0.8303	NPC303255
Intermediate Similarity	0.8303	NPC160015
Intermediate Similarity	0.8302	NPC23955
Intermediate Similarity	0.8302	NPC17262
Intermediate Similarity	0.8302	NPC302181
Intermediate Similarity	0.8294	NPC86477
Intermediate Similarity	0.8293	NPC473664
Intermediate Similarity	0.8293	NPC472408
Intermediate Similarity	0.8293	NPC476289
Intermediate Similarity	0.8293	NPC244371
Intermediate Similarity	0.8293	NPC235333
Intermediate Similarity	0.8293	NPC186507
Intermediate Similarity	0.8293	NPC86485
Intermediate Similarity	0.8293	NPC189130
Intermediate Similarity	0.8286	NPC47883
Intermediate Similarity	0.8284	NPC173149
Intermediate Similarity	0.8284	NPC179015
Intermediate Similarity	0.8284	NPC37183
Intermediate Similarity	0.8284	NPC29411
Intermediate Similarity	0.8282	NPC198615
Intermediate Similarity	0.8282	NPC474663
Intermediate Similarity	0.8282	NPC98028
Intermediate Similarity	0.8282	NPC474414
Intermediate Similarity	0.8282	NPC76376
Intermediate Similarity	0.8282	NPC236769
Intermediate Similarity	0.8276	NPC98546
Intermediate Similarity	0.8274	NPC302741
Intermediate Similarity	0.8274	NPC234536
Intermediate Similarity	0.8274	NPC78612
Intermediate Similarity	0.8272	NPC159103
Intermediate Similarity	0.8272	NPC178202
Intermediate Similarity	0.8272	NPC37226
Intermediate Similarity	0.8272	NPC226644
Intermediate Similarity	0.8269	NPC470962
Intermediate Similarity	0.8266	NPC289244
Intermediate Similarity	0.8263	NPC300680
Intermediate Similarity	0.8263	NPC131557
Intermediate Similarity	0.8261	NPC474999
Intermediate Similarity	0.8261	NPC130581
Intermediate Similarity	0.8261	NPC294972

Drug Structure

NPD3926 OpenBabel08211704332D 31 33 0 0 0 0 0 0 0 0999 V2000 3.4345 0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9082 -5.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2027 -4.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5336 -5.0509 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 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 -2.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -2.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 -1.9898 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 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2683 -3.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9156 -3.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 -1.0388 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 5.2464 -3.8920 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 4.9885 -0.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 5 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 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 -4.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8937 -3.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5554 -4.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -0.0219 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 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 10 29 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 20 2 0 0 0 0 13 25 1 0 0 0 0 14 19 2 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 28 1 0 0 0 0 20 30 1 0 0 0 0 22 31 1 0 0 0 0 23 31 1 0 0 0 0 24 31 2 0 0 0 0 30 31 1 0 0 0 0 M CHG 2 22 -1 23 -1 M END $$$$

External Identifiers

TTD	DIB013712
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	450.07
ALogP	-1.9373
MLogP	2.45
XLogP	0.579
HDA	4
HBD	0
Rotatable Bonds	15
TPSA	149.36
RO5 Violation	0