NPASS drugs

Drug Information

Drug ID:	NPD6344
Drug Name:
Molecular Formula:	C25H32N2O2
Canonical SMILES:	Oc1ccc2c(c1)c(C)c(n2CCCCCCN1CCCC1)c1ccc(cc1)O
Standard InCHI:	InChI=1S/C25H32N2O2/c1-19-23-18-22(29)12-13-24(23)27(25(19)20-8-10-21(28)11-9-20)17-5-3-2-4-14-26-15-6-7-16-26/h8-13,18,28-29H,2-7,14-17H2,1H3
Standard InCHIKey:	SACIXOLGIWUXTG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6344

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	324
0.1-0.2	1725
0.2-0.3	10013
0.3-0.4	5048
0.4-0.5	9264
0.5-0.6	2762
0.6-0.7	1241
0.7-0.8	478
0.8-0.85	34
0.85-0.9	1
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	0.8764	NPC99666
Intermediate Similarity	0.8483	NPC171171
Intermediate Similarity	0.8457	NPC88363
Intermediate Similarity	0.8427	NPC314002
Intermediate Similarity	0.8371	NPC204717
Intermediate Similarity	0.837	NPC77555
Intermediate Similarity	0.8368	NPC476116
Intermediate Similarity	0.8343	NPC106833
Intermediate Similarity	0.8343	NPC469497
Intermediate Similarity	0.8315	NPC220765
Intermediate Similarity	0.8287	NPC246700
Intermediate Similarity	0.8287	NPC128751
Intermediate Similarity	0.827	NPC153042
Intermediate Similarity	0.8254	NPC475070
Intermediate Similarity	0.8249	NPC72980
Intermediate Similarity	0.8235	NPC249040
Intermediate Similarity	0.8211	NPC475841
Intermediate Similarity	0.8211	NPC474145
Intermediate Similarity	0.8201	NPC475774
Intermediate Similarity	0.8177	NPC469589
Intermediate Similarity	0.8168	NPC53344
Intermediate Similarity	0.8148	NPC211813
Intermediate Similarity	0.8148	NPC470678
Intermediate Similarity	0.8132	NPC46580
Intermediate Similarity	0.8122	NPC94943
Intermediate Similarity	0.8105	NPC223427
Intermediate Similarity	0.809	NPC184964
Intermediate Similarity	0.8071	NPC304926
Intermediate Similarity	0.8071	NPC476041
Intermediate Similarity	0.8066	NPC190007
Intermediate Similarity	0.8023	NPC474409
Intermediate Similarity	0.8021	NPC472111
Intermediate Similarity	0.8011	NPC212535
Intermediate Similarity	0.801	NPC266931
Intermediate Similarity	0.801	NPC477610
Intermediate Similarity	0.7979	NPC156704
Intermediate Similarity	0.7968	NPC276517
Intermediate Similarity	0.7966	NPC158129
Intermediate Similarity	0.7949	NPC5145
Intermediate Similarity	0.7941	NPC253580
Intermediate Similarity	0.7931	NPC214980
Intermediate Similarity	0.7927	NPC476124
Intermediate Similarity	0.7927	NPC476121
Intermediate Similarity	0.7926	NPC472193
Intermediate Similarity	0.7921	NPC471294
Intermediate Similarity	0.7914	NPC307963
Intermediate Similarity	0.7912	NPC176127
Intermediate Similarity	0.7892	NPC470126
Intermediate Similarity	0.7892	NPC473185
Intermediate Similarity	0.7892	NPC32771
Intermediate Similarity	0.7887	NPC193777
Intermediate Similarity	0.7872	NPC326634
Intermediate Similarity	0.7871	NPC162748
Intermediate Similarity	0.7871	NPC280272
Intermediate Similarity	0.7865	NPC135887
Intermediate Similarity	0.7865	NPC199277
Intermediate Similarity	0.7861	NPC132642
Intermediate Similarity	0.7839	NPC183407
Intermediate Similarity	0.7831	NPC251090
Intermediate Similarity	0.7824	NPC53144
Intermediate Similarity	0.7824	NPC476098
Intermediate Similarity	0.7819	NPC329541
Intermediate Similarity	0.7807	NPC92111
Intermediate Similarity	0.7789	NPC243834
Intermediate Similarity	0.7789	NPC70956
Intermediate Similarity	0.7784	NPC60553
Intermediate Similarity	0.7778	NPC94157
Intermediate Similarity	0.7766	NPC324149
Intermediate Similarity	0.7761	NPC477609
Intermediate Similarity	0.776	NPC45459
Intermediate Similarity	0.776	NPC213308
Intermediate Similarity	0.776	NPC315491
Intermediate Similarity	0.7754	NPC76748
Intermediate Similarity	0.7753	NPC44161
Intermediate Similarity	0.775	NPC469928
Intermediate Similarity	0.7739	NPC471080
Intermediate Similarity	0.7739	NPC469592
Intermediate Similarity	0.7735	NPC134586
Intermediate Similarity	0.7718	NPC6215
Intermediate Similarity	0.7708	NPC476167
Intermediate Similarity	0.7705	NPC478032
Intermediate Similarity	0.7701	NPC296527
Intermediate Similarity	0.7696	NPC474188
Intermediate Similarity	0.7692	NPC96890
Intermediate Similarity	0.7692	NPC211997
Intermediate Similarity	0.7688	NPC48353
Intermediate Similarity	0.7688	NPC316981
Intermediate Similarity	0.7688	NPC472098
Intermediate Similarity	0.7688	NPC294620
Intermediate Similarity	0.7685	NPC276657
Intermediate Similarity	0.7684	NPC131017
Intermediate Similarity	0.7673	NPC264285
Intermediate Similarity	0.7668	NPC329793
Intermediate Similarity	0.7665	NPC470931
Intermediate Similarity	0.7665	NPC477111
Intermediate Similarity	0.7656	NPC192315
Intermediate Similarity	0.7656	NPC306376
Intermediate Similarity	0.765	NPC478074
Intermediate Similarity	0.7641	NPC200836
Intermediate Similarity	0.7614	NPC270918
Intermediate Similarity	0.7611	NPC314940
Intermediate Similarity	0.7611	NPC473764
Intermediate Similarity	0.76	NPC202605
Intermediate Similarity	0.76	NPC112206
Intermediate Similarity	0.7594	NPC473183
Intermediate Similarity	0.759	NPC291535
Intermediate Similarity	0.759	NPC475112
Intermediate Similarity	0.759	NPC475085
Intermediate Similarity	0.7588	NPC11464
Intermediate Similarity	0.7588	NPC85273
Intermediate Similarity	0.7586	NPC469594
Intermediate Similarity	0.7585	NPC103687
Intermediate Similarity	0.7585	NPC132631
Intermediate Similarity	0.7582	NPC312872
Intermediate Similarity	0.7581	NPC84478
Intermediate Similarity	0.7577	NPC176538
Intermediate Similarity	0.7576	NPC82548
Intermediate Similarity	0.7573	NPC130570
Intermediate Similarity	0.756	NPC209174
Intermediate Similarity	0.756	NPC326363
Intermediate Similarity	0.7553	NPC66083
Intermediate Similarity	0.7552	NPC242209
Intermediate Similarity	0.7551	NPC162484
Intermediate Similarity	0.755	NPC9894
Intermediate Similarity	0.7549	NPC473179
Intermediate Similarity	0.7547	NPC295228
Intermediate Similarity	0.7542	NPC471178
Intermediate Similarity	0.7539	NPC473178
Intermediate Similarity	0.7539	NPC106937
Intermediate Similarity	0.7536	NPC220852
Intermediate Similarity	0.7526	NPC476578
Intermediate Similarity	0.7526	NPC476582
Intermediate Similarity	0.7526	NPC4071
Intermediate Similarity	0.7525	NPC88008
Intermediate Similarity	0.7524	NPC477531
Intermediate Similarity	0.7513	NPC470500
Intermediate Similarity	0.7513	NPC165349
Intermediate Similarity	0.7513	NPC47059
Intermediate Similarity	0.7513	NPC118832
Intermediate Similarity	0.7513	NPC329708
Intermediate Similarity	0.7513	NPC264166
Intermediate Similarity	0.7513	NPC274291
Intermediate Similarity	0.7512	NPC477608
Intermediate Similarity	0.7512	NPC477607
Intermediate Similarity	0.7512	NPC252251
Intermediate Similarity	0.7512	NPC477533
Intermediate Similarity	0.75	NPC314573
Intermediate Similarity	0.75	NPC141353
Intermediate Similarity	0.75	NPC326575
Intermediate Similarity	0.75	NPC473184
Intermediate Similarity	0.75	NPC471304
Intermediate Similarity	0.7488	NPC330009
Intermediate Similarity	0.7488	NPC211416
Intermediate Similarity	0.7488	NPC170114
Intermediate Similarity	0.7488	NPC74969
Intermediate Similarity	0.7487	NPC475910
Intermediate Similarity	0.7487	NPC234197
Intermediate Similarity	0.7487	NPC195268
Intermediate Similarity	0.7487	NPC133140
Intermediate Similarity	0.7487	NPC329747
Intermediate Similarity	0.7487	NPC477019
Intermediate Similarity	0.7476	NPC477532
Intermediate Similarity	0.7475	NPC477113
Intermediate Similarity	0.7473	NPC252590
Intermediate Similarity	0.7463	NPC213530
Intermediate Similarity	0.7463	NPC193267
Intermediate Similarity	0.7463	NPC208284
Intermediate Similarity	0.7461	NPC222018
Intermediate Similarity	0.7458	NPC129721
Intermediate Similarity	0.7446	NPC56618
Intermediate Similarity	0.7442	NPC477861
Intermediate Similarity	0.7441	NPC476451
Intermediate Similarity	0.7441	NPC475253
Intermediate Similarity	0.744	NPC16352
Intermediate Similarity	0.7438	NPC470549
Intermediate Similarity	0.7437	NPC135549
Intermediate Similarity	0.7437	NPC313189
Intermediate Similarity	0.7436	NPC128823
Intermediate Similarity	0.7432	NPC259545
Intermediate Similarity	0.743	NPC28945
Intermediate Similarity	0.743	NPC285343
Intermediate Similarity	0.743	NPC15801
Intermediate Similarity	0.7424	NPC36229
Intermediate Similarity	0.7424	NPC285558
Intermediate Similarity	0.7424	NPC476581
Intermediate Similarity	0.7424	NPC16452
Intermediate Similarity	0.7419	NPC271792
Intermediate Similarity	0.7418	NPC325976
Intermediate Similarity	0.7416	NPC2497
Intermediate Similarity	0.7416	NPC24370
Intermediate Similarity	0.7416	NPC319232
Intermediate Similarity	0.7415	NPC303658
Intermediate Similarity	0.7411	NPC295898
Intermediate Similarity	0.7407	NPC204385
Intermediate Similarity	0.7406	NPC207686
Intermediate Similarity	0.7405	NPC283152
Intermediate Similarity	0.7402	NPC477110
Intermediate Similarity	0.7401	NPC285469
Intermediate Similarity	0.7396	NPC141915
Intermediate Similarity	0.7396	NPC280964

Drug Structure

NPD6344 OpenBabel08211709092D 31 34 0 0 0 0 0 0 0 0999 V2000 1.5522 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5963 0.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0995 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7687 -0.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 0.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1860 -1.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2687 0.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 -2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 -0.1022 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 4.3776 1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 -3.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 1.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 -3.3412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 20 2 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 24 1 0 0 0 0 14 26 1 0 0 0 0 15 26 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 23 1 0 0 0 0 19 25 2 0 0 0 0 20 25 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 24 27 1 0 0 0 0 25 27 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004382
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	130936
ChEBI
CAS Number

Drug Properties

Molecular Weight	392.25
ALogP	-1.9338
MLogP	3.77
XLogP	4.804
HDA	2
HBD	2
Rotatable Bonds	11
TPSA	48.63
RO5 Violation	0