NPASS drugs

Drug Information

Drug ID:	NPD6038
Drug Name:
Molecular Formula:	C24H32N2O
Canonical SMILES:	CC1CCCC(N1CCCN=C(C(c1ccccc1)c1ccccc1)O)C
Standard InCHI:	InChI=1S/C24H32N2O/c1-19-11-9-12-20(2)26(19)18-10-17-25-24(27)23(21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-8,13-16,19-20,23H,9-12,17-18H2,1-2H3,(H,25,27)
Standard InCHIKey:	BPZBEIHSHWNWTE-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6038

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	107
0.1-0.2	697
0.2-0.3	3026
0.3-0.4	10486
0.4-0.5	12354
0.5-0.6	3567
0.6-0.7	573
0.7-0.8	73
0.8-0.85	7
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	0.83	NPC172128
Intermediate Similarity	0.8173	NPC311242
Intermediate Similarity	0.8077	NPC25565
Intermediate Similarity	0.8018	NPC292758
Intermediate Similarity	0.8018	NPC65855
Intermediate Similarity	0.8	NPC473501
Intermediate Similarity	0.8	NPC475439
Intermediate Similarity	0.7981	NPC161972
Intermediate Similarity	0.7981	NPC303045
Intermediate Similarity	0.7845	NPC470544
Intermediate Similarity	0.7778	NPC470545
Intermediate Similarity	0.7767	NPC209764
Intermediate Similarity	0.7767	NPC74936
Intermediate Similarity	0.7767	NPC159178
Intermediate Similarity	0.7767	NPC141139
Intermediate Similarity	0.7767	NPC121872
Intermediate Similarity	0.7767	NPC471307
Intermediate Similarity	0.7767	NPC78041
Intermediate Similarity	0.775	NPC109151
Intermediate Similarity	0.7712	NPC470546
Intermediate Similarity	0.7692	NPC226438
Intermediate Similarity	0.767	NPC470877
Intermediate Similarity	0.7664	NPC33168
Intermediate Similarity	0.7642	NPC58674
Intermediate Similarity	0.7596	NPC316108
Intermediate Similarity	0.7568	NPC224610
Intermediate Similarity	0.7568	NPC194390
Intermediate Similarity	0.7568	NPC113326
Intermediate Similarity	0.7568	NPC88267
Intermediate Similarity	0.7547	NPC471309
Intermediate Similarity	0.7521	NPC71684
Intermediate Similarity	0.7521	NPC33742
Intermediate Similarity	0.75	NPC211551
Intermediate Similarity	0.7436	NPC35850
Intermediate Similarity	0.7436	NPC276949
Intermediate Similarity	0.7358	NPC470926
Intermediate Similarity	0.7308	NPC471638
Intermediate Similarity	0.725	NPC82963
Intermediate Similarity	0.7244	NPC473322
Intermediate Similarity	0.7238	NPC12429
Intermediate Similarity	0.7212	NPC203076
Intermediate Similarity	0.72	NPC307020
Intermediate Similarity	0.719	NPC311737
Intermediate Similarity	0.719	NPC38458
Intermediate Similarity	0.7179	NPC319579
Intermediate Similarity	0.7179	NPC474149
Intermediate Similarity	0.7167	NPC317254
Intermediate Similarity	0.7154	NPC3202
Intermediate Similarity	0.7154	NPC476990
Intermediate Similarity	0.7143	NPC214200
Intermediate Similarity	0.7143	NPC469457
Intermediate Similarity	0.7143	NPC228400
Intermediate Similarity	0.7132	NPC255447
Intermediate Similarity	0.713	NPC327481
Intermediate Similarity	0.7129	NPC192623
Intermediate Similarity	0.7109	NPC111428
Intermediate Similarity	0.7103	NPC258627
Intermediate Similarity	0.7099	NPC132847
Intermediate Similarity	0.7097	NPC202521
Intermediate Similarity	0.7083	NPC118202
Intermediate Similarity	0.7077	NPC246913
Intermediate Similarity	0.7063	NPC285394
Intermediate Similarity	0.7059	NPC231986
Intermediate Similarity	0.7059	NPC474584
Intermediate Similarity	0.704	NPC291027
Intermediate Similarity	0.704	NPC169485
Intermediate Similarity	0.704	NPC317474
Intermediate Similarity	0.704	NPC213126
Intermediate Similarity	0.704	NPC84281
Intermediate Similarity	0.704	NPC252878
Intermediate Similarity	0.7037	NPC245259
Intermediate Similarity	0.7018	NPC471310
Intermediate Similarity	0.7018	NPC471317
Intermediate Similarity	0.7016	NPC45777
Intermediate Similarity	0.7016	NPC477061
Intermediate Similarity	0.7008	NPC101719
Intermediate Similarity	0.7008	NPC47667
Intermediate Similarity	0.7	NPC89769
Intermediate Similarity	0.7	NPC259665
Intermediate Similarity	0.7	NPC126859
Remote Similarity	0.6992	NPC127741
Remote Similarity	0.699	NPC14326
Remote Similarity	0.6984	NPC6975
Remote Similarity	0.6984	NPC46427
Remote Similarity	0.6983	NPC45033
Remote Similarity	0.6981	NPC198747
Remote Similarity	0.6977	NPC66177
Remote Similarity	0.6977	NPC268763
Remote Similarity	0.6977	NPC8305
Remote Similarity	0.6967	NPC239357
Remote Similarity	0.6963	NPC243162
Remote Similarity	0.696	NPC273830
Remote Similarity	0.6953	NPC477937
Remote Similarity	0.6949	NPC258056
Remote Similarity	0.6935	NPC283760
Remote Similarity	0.6929	NPC222466
Remote Similarity	0.6916	NPC325441
Remote Similarity	0.6903	NPC12730
Remote Similarity	0.6897	NPC167336
Remote Similarity	0.6897	NPC473418
Remote Similarity	0.6889	NPC153007
Remote Similarity	0.688	NPC200964
Remote Similarity	0.6875	NPC4974
Remote Similarity	0.687	NPC202613
Remote Similarity	0.6864	NPC96224
Remote Similarity	0.6864	NPC24101
Remote Similarity	0.6855	NPC310467
Remote Similarity	0.6847	NPC329430
Remote Similarity	0.6846	NPC40488
Remote Similarity	0.6846	NPC469666
Remote Similarity	0.6842	NPC474582
Remote Similarity	0.6838	NPC474804
Remote Similarity	0.6838	NPC191215
Remote Similarity	0.6838	NPC231705
Remote Similarity	0.6838	NPC476989
Remote Similarity	0.6838	NPC274089
Remote Similarity	0.6838	NPC474973
Remote Similarity	0.6838	NPC130898
Remote Similarity	0.6822	NPC473031
Remote Similarity	0.6807	NPC158854
Remote Similarity	0.6797	NPC22746
Remote Similarity	0.6794	NPC124802
Remote Similarity	0.6794	NPC200589
Remote Similarity	0.6783	NPC239854
Remote Similarity	0.678	NPC142297
Remote Similarity	0.6774	NPC169328
Remote Similarity	0.6774	NPC254088
Remote Similarity	0.6769	NPC319766
Remote Similarity	0.6767	NPC313663
Remote Similarity	0.6765	NPC224544
Remote Similarity	0.6762	NPC477770
Remote Similarity	0.6752	NPC143516
Remote Similarity	0.6748	NPC188010
Remote Similarity	0.6746	NPC478016
Remote Similarity	0.6746	NPC478014
Remote Similarity	0.6746	NPC478015
Remote Similarity	0.6724	NPC164859
Remote Similarity	0.6723	NPC153690
Remote Similarity	0.6721	NPC474544
Remote Similarity	0.6721	NPC1986
Remote Similarity	0.672	NPC237420
Remote Similarity	0.6719	NPC35996
Remote Similarity	0.6696	NPC316797
Remote Similarity	0.6694	NPC315276
Remote Similarity	0.6694	NPC285926
Remote Similarity	0.6694	NPC14672
Remote Similarity	0.6692	NPC246079
Remote Similarity	0.6692	NPC257390
Remote Similarity	0.6692	NPC476249
Remote Similarity	0.6692	NPC325479
Remote Similarity	0.6692	NPC326966
Remote Similarity	0.6691	NPC132636
Remote Similarity	0.6691	NPC473922
Remote Similarity	0.6667	NPC212850
Remote Similarity	0.6667	NPC150254
Remote Similarity	0.6667	NPC271808
Remote Similarity	0.6667	NPC472100
Remote Similarity	0.6667	NPC161069
Remote Similarity	0.6667	NPC226778
Remote Similarity	0.6667	NPC147000
Remote Similarity	0.6667	NPC189724
Remote Similarity	0.6667	NPC265521
Remote Similarity	0.6667	NPC205652
Remote Similarity	0.6667	NPC69496
Remote Similarity	0.6667	NPC83289
Remote Similarity	0.6667	NPC300315
Remote Similarity	0.6667	NPC304761
Remote Similarity	0.6643	NPC314114
Remote Similarity	0.6642	NPC163392
Remote Similarity	0.6642	NPC239762
Remote Similarity	0.6642	NPC244866
Remote Similarity	0.6638	NPC291610
Remote Similarity	0.6638	NPC318154
Remote Similarity	0.6636	NPC3210
Remote Similarity	0.6635	NPC164449
Remote Similarity	0.6635	NPC184030
Remote Similarity	0.6634	NPC189371
Remote Similarity	0.662	NPC254798
Remote Similarity	0.6617	NPC130309
Remote Similarity	0.6615	NPC472414
Remote Similarity	0.6614	NPC321133
Remote Similarity	0.6614	NPC190663
Remote Similarity	0.661	NPC474695
Remote Similarity	0.6604	NPC104070
Remote Similarity	0.6596	NPC247298
Remote Similarity	0.6596	NPC475578
Remote Similarity	0.6596	NPC16188
Remote Similarity	0.6593	NPC267237
Remote Similarity	0.6591	NPC295478
Remote Similarity	0.6589	NPC471315
Remote Similarity	0.6589	NPC472415
Remote Similarity	0.6589	NPC471314
Remote Similarity	0.6587	NPC314992
Remote Similarity	0.6587	NPC264580
Remote Similarity	0.6587	NPC220698
Remote Similarity	0.6581	NPC178902
Remote Similarity	0.6579	NPC472258
Remote Similarity	0.6569	NPC316906
Remote Similarity	0.6565	NPC278097
Remote Similarity	0.656	NPC2265

Drug Structure

NPD6038 OpenBabel08211708292D 28 30 0 0 1 0 0 0 0 0999 V2000 -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 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 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 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 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 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 -1.7321 0.0000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -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 -0.0000 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 3 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 -5.1962 -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 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 16 22 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 26 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 3 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC011835
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9950970
ChEBI
CAS Number

Drug Properties

Molecular Weight	364.25
ALogP	-1.5643
MLogP	3.77
XLogP	8.483
HDA	3
HBD	1
Rotatable Bonds	10
TPSA	35.83
RO5 Violation	1