NPASS drugs

Drug Information

Drug ID:	NPD5630
Drug Name:	BL-1021
Molecular Formula:	C23H28N2O
Canonical SMILES:	NCCCC(=O)N(CCC=C1c2ccccc2CCc2c1cccc2)C
Standard InCHI:	InChI=1S/C23H28N2O/c1-25(23(26)13-6-16-24)17-7-12-22-20-10-4-2-8-18(20)14-15-19-9-3-5-11-21(19)22/h2-5,8-12H,6-7,13-17,24H2,1H3
Standard InCHIKey:	DOIAVGICIXNFIH-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5630

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	91
0.1-0.2	1094
0.2-0.3	5795
0.3-0.4	13867
0.4-0.5	8428
0.5-0.6	1357
0.6-0.7	241
0.7-0.8	16
0.8-0.85	1
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	0.8191	NPC133162
Intermediate Similarity	0.7593	NPC473418
Intermediate Similarity	0.7523	NPC45033
Intermediate Similarity	0.74	NPC305602
Intermediate Similarity	0.74	NPC17497
Intermediate Similarity	0.7241	NPC473573
Intermediate Similarity	0.7238	NPC256452
Intermediate Similarity	0.7238	NPC329430
Intermediate Similarity	0.7212	NPC473661
Intermediate Similarity	0.7207	NPC473498
Intermediate Similarity	0.7182	NPC275467
Intermediate Similarity	0.7167	NPC71684
Intermediate Similarity	0.7115	NPC470926
Intermediate Similarity	0.7103	NPC472258
Intermediate Similarity	0.71	NPC169016
Intermediate Similarity	0.7009	NPC246904
Intermediate Similarity	0.7	NPC474088
Remote Similarity	0.6981	NPC474974
Remote Similarity	0.6981	NPC71140
Remote Similarity	0.6979	NPC139658
Remote Similarity	0.6964	NPC167336
Remote Similarity	0.6961	NPC258046
Remote Similarity	0.6929	NPC126458
Remote Similarity	0.6893	NPC60408
Remote Similarity	0.6891	NPC470544
Remote Similarity	0.6842	NPC55529
Remote Similarity	0.6833	NPC470545
Remote Similarity	0.6832	NPC119677
Remote Similarity	0.6832	NPC104070
Remote Similarity	0.68	NPC231986
Remote Similarity	0.678	NPC35850
Remote Similarity	0.678	NPC276949
Remote Similarity	0.6777	NPC470546
Remote Similarity	0.6777	NPC220698
Remote Similarity	0.6754	NPC471447
Remote Similarity	0.6735	NPC9796
Remote Similarity	0.6723	NPC33742
Remote Similarity	0.6701	NPC276699
Remote Similarity	0.6667	NPC79698
Remote Similarity	0.6667	NPC143516
Remote Similarity	0.6632	NPC229235
Remote Similarity	0.6615	NPC473962
Remote Similarity	0.6609	NPC130898
Remote Similarity	0.6609	NPC474973
Remote Similarity	0.6609	NPC474804
Remote Similarity	0.66	NPC272260
Remote Similarity	0.6598	NPC122327
Remote Similarity	0.6598	NPC112609
Remote Similarity	0.6598	NPC113000
Remote Similarity	0.6581	NPC158854
Remote Similarity	0.6571	NPC53492
Remote Similarity	0.6566	NPC290638
Remote Similarity	0.6549	NPC329375
Remote Similarity	0.6549	NPC239854
Remote Similarity	0.6535	NPC475573
Remote Similarity	0.6535	NPC475289
Remote Similarity	0.6525	NPC319579
Remote Similarity	0.6514	NPC291070
Remote Similarity	0.6514	NPC322040
Remote Similarity	0.6514	NPC246757
Remote Similarity	0.6512	NPC111428
Remote Similarity	0.65	NPC12857
Remote Similarity	0.6496	NPC473676
Remote Similarity	0.648	NPC314192
Remote Similarity	0.6476	NPC203076
Remote Similarity	0.6465	NPC271642
Remote Similarity	0.646	NPC474582
Remote Similarity	0.6457	NPC222466
Remote Similarity	0.6455	NPC108339
Remote Similarity	0.6449	NPC298115
Remote Similarity	0.6436	NPC151405
Remote Similarity	0.6436	NPC139901
Remote Similarity	0.6429	NPC322598
Remote Similarity	0.6406	NPC101719
Remote Similarity	0.64	NPC325662
Remote Similarity	0.64	NPC179726
Remote Similarity	0.64	NPC27833
Remote Similarity	0.64	NPC98269
Remote Similarity	0.6396	NPC471320
Remote Similarity	0.6396	NPC471319
Remote Similarity	0.6389	NPC172128
Remote Similarity	0.6379	NPC67043
Remote Similarity	0.637	NPC132636
Remote Similarity	0.6364	NPC98976
Remote Similarity	0.6357	NPC136453
Remote Similarity	0.6357	NPC119326
Remote Similarity	0.6354	NPC139416
Remote Similarity	0.6354	NPC246822
Remote Similarity	0.6354	NPC213570
Remote Similarity	0.6341	NPC14672
Remote Similarity	0.6341	NPC239357
Remote Similarity	0.6341	NPC285926
Remote Similarity	0.6341	NPC315276
Remote Similarity	0.6337	NPC103488
Remote Similarity	0.6333	NPC475013
Remote Similarity	0.633	NPC125226
Remote Similarity	0.6328	NPC22746
Remote Similarity	0.6327	NPC54269
Remote Similarity	0.6325	NPC327481
Remote Similarity	0.6308	NPC239990
Remote Similarity	0.6308	NPC105114
Remote Similarity	0.6308	NPC152850
Remote Similarity	0.6308	NPC89923
Remote Similarity	0.6308	NPC71933
Remote Similarity	0.6286	NPC267704
Remote Similarity	0.6277	NPC155172
Remote Similarity	0.6277	NPC291066
Remote Similarity	0.6273	NPC59677
Remote Similarity	0.627	NPC200964
Remote Similarity	0.627	NPC302169
Remote Similarity	0.6268	NPC109787
Remote Similarity	0.6262	NPC69057
Remote Similarity	0.626	NPC473322
Remote Similarity	0.625	NPC14326
Remote Similarity	0.6241	NPC194857
Remote Similarity	0.6241	NPC32858
Remote Similarity	0.6239	NPC277277
Remote Similarity	0.6239	NPC474695
Remote Similarity	0.6238	NPC298023
Remote Similarity	0.6237	NPC22786
Remote Similarity	0.6237	NPC71009
Remote Similarity	0.623	NPC476048
Remote Similarity	0.6224	NPC193578
Remote Similarity	0.6224	NPC135433
Remote Similarity	0.6224	NPC226999
Remote Similarity	0.6224	NPC158028
Remote Similarity	0.6224	NPC280135
Remote Similarity	0.6224	NPC87099
Remote Similarity	0.6224	NPC39799
Remote Similarity	0.6224	NPC1008
Remote Similarity	0.6224	NPC74458
Remote Similarity	0.6222	NPC118099
Remote Similarity	0.6222	NPC476102
Remote Similarity	0.6222	NPC293377
Remote Similarity	0.6222	NPC90194
Remote Similarity	0.6222	NPC9687
Remote Similarity	0.6222	NPC474811
Remote Similarity	0.6222	NPC76785
Remote Similarity	0.6222	NPC475598
Remote Similarity	0.6222	NPC273907
Remote Similarity	0.6222	NPC79465
Remote Similarity	0.6222	NPC475318
Remote Similarity	0.6222	NPC49577
Remote Similarity	0.6222	NPC474787
Remote Similarity	0.6222	NPC151706
Remote Similarity	0.6222	NPC474855
Remote Similarity	0.6222	NPC260045
Remote Similarity	0.6216	NPC469330
Remote Similarity	0.6214	NPC17408
Remote Similarity	0.6214	NPC285716
Remote Similarity	0.6214	NPC477703
Remote Similarity	0.6214	NPC157055
Remote Similarity	0.6214	NPC95868
Remote Similarity	0.6212	NPC200589
Remote Similarity	0.6204	NPC267262
Remote Similarity	0.6195	NPC122493
Remote Similarity	0.6195	NPC324569
Remote Similarity	0.6195	NPC10781
Remote Similarity	0.6195	NPC293628
Remote Similarity	0.6182	NPC284475
Remote Similarity	0.6179	NPC113099
Remote Similarity	0.6174	NPC316797
Remote Similarity	0.617	NPC313850
Remote Similarity	0.617	NPC113670
Remote Similarity	0.6167	NPC65855
Remote Similarity	0.6167	NPC292758
Remote Similarity	0.6165	NPC255447
Remote Similarity	0.6165	NPC157311
Remote Similarity	0.6162	NPC285679
Remote Similarity	0.6154	NPC12936
Remote Similarity	0.6154	NPC273033
Remote Similarity	0.6148	NPC474473
Remote Similarity	0.6148	NPC474584
Remote Similarity	0.6147	NPC113307
Remote Similarity	0.6147	NPC231591
Remote Similarity	0.6147	NPC325709
Remote Similarity	0.6147	NPC418308
Remote Similarity	0.6146	NPC267443
Remote Similarity	0.614	NPC49994
Remote Similarity	0.6131	NPC316906
Remote Similarity	0.6129	NPC238023
Remote Similarity	0.6129	NPC246588
Remote Similarity	0.6129	NPC310758
Remote Similarity	0.6129	NPC210849
Remote Similarity	0.6126	NPC323420
Remote Similarity	0.6126	NPC153885
Remote Similarity	0.6126	NPC155232
Remote Similarity	0.6126	NPC188844
Remote Similarity	0.6126	NPC1682
Remote Similarity	0.6124	NPC6975
Remote Similarity	0.6122	NPC263385
Remote Similarity	0.6122	NPC251490
Remote Similarity	0.6122	NPC219246
Remote Similarity	0.6122	NPC72670
Remote Similarity	0.6119	NPC44805
Remote Similarity	0.6119	NPC8761
Remote Similarity	0.6119	NPC257390
Remote Similarity	0.6117	NPC159661
Remote Similarity	0.6111	NPC473031
Remote Similarity	0.6107	NPC477937

Drug Structure

NPD5630 OpenBabel08211708292D 28 30 0 0 0 0 0 0 0 0999 V2000 0.8901 -3.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4661 -1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 -1.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 -1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1992 -2.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 -2.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.2225 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 -0.2880 -2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1547 -1.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 -2.9248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0211 -3.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3772 -0.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8878 -2.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 18 2 0 0 0 0 9 19 2 0 0 0 0 10 20 2 0 0 0 0 11 21 2 0 0 0 0 12 22 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007181
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	348.22
ALogP	-1.4034
MLogP	3.66
XLogP	7.476
HDA	3
HBD	1
Rotatable Bonds	9
TPSA	46.33
RO5 Violation	1