NPASS drugs

Drug Information

Drug ID:	NPD5912
Drug Name:
Molecular Formula:	C24H27FN2O
Canonical SMILES:	Fc1ccc2c(c1)c1CCOC3(c1[nH]2)CCC(CC3)(N(C)C)c1ccccc1
Standard InCHI:	InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3
Standard InCHIKey:	CSMVOZKEWSOFER-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5912

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	401
0.1-0.2	1726
0.2-0.3	10072
0.3-0.4	11649
0.4-0.5	3726
0.5-0.6	1811
0.6-0.7	1154
0.7-0.8	350
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	0.8297	NPC473189
Intermediate Similarity	0.7967	NPC211997
Intermediate Similarity	0.7946	NPC284678
Intermediate Similarity	0.794	NPC94157
Intermediate Similarity	0.7912	NPC56618
Intermediate Similarity	0.7912	NPC134586
Intermediate Similarity	0.7887	NPC267423
Intermediate Similarity	0.7835	NPC329747
Intermediate Similarity	0.7835	NPC329793
Intermediate Similarity	0.7796	NPC19679
Intermediate Similarity	0.7796	NPC176127
Intermediate Similarity	0.7784	NPC32200
Intermediate Similarity	0.7784	NPC141353
Intermediate Similarity	0.7778	NPC242928
Intermediate Similarity	0.776	NPC43787
Intermediate Similarity	0.776	NPC205934
Intermediate Similarity	0.7756	NPC132642
Intermediate Similarity	0.7742	NPC314394
Intermediate Similarity	0.7735	NPC317430
Intermediate Similarity	0.7732	NPC72211
Intermediate Similarity	0.772	NPC70259
Intermediate Similarity	0.7716	NPC162484
Intermediate Similarity	0.7713	NPC476319
Intermediate Similarity	0.77	NPC473181
Intermediate Similarity	0.7677	NPC285558
Intermediate Similarity	0.7663	NPC189812
Intermediate Similarity	0.7663	NPC329688
Intermediate Similarity	0.7662	NPC199667
Intermediate Similarity	0.766	NPC84478
Intermediate Similarity	0.7637	NPC154293
Intermediate Similarity	0.7634	NPC6093
Intermediate Similarity	0.7626	NPC223427
Intermediate Similarity	0.7624	NPC208284
Intermediate Similarity	0.7617	NPC473178
Intermediate Similarity	0.7614	NPC476044
Intermediate Similarity	0.7609	NPC472123
Intermediate Similarity	0.7606	NPC472108
Intermediate Similarity	0.7606	NPC139291
Intermediate Similarity	0.7604	NPC92111
Intermediate Similarity	0.7602	NPC128823
Intermediate Similarity	0.7594	NPC475253
Intermediate Similarity	0.7592	NPC34271
Intermediate Similarity	0.7586	NPC473180
Intermediate Similarity	0.7577	NPC131017
Intermediate Similarity	0.7574	NPC471304
Intermediate Similarity	0.7563	NPC214428
Intermediate Similarity	0.7563	NPC249040
Intermediate Similarity	0.7562	NPC475910
Intermediate Similarity	0.7554	NPC158129
Intermediate Similarity	0.7553	NPC474798
Intermediate Similarity	0.7552	NPC76748
Intermediate Similarity	0.7552	NPC95783
Intermediate Similarity	0.755	NPC476106
Intermediate Similarity	0.7549	NPC469592
Intermediate Similarity	0.7549	NPC471080
Intermediate Similarity	0.754	NPC88363
Intermediate Similarity	0.754	NPC472443
Intermediate Similarity	0.7539	NPC473177
Intermediate Similarity	0.7538	NPC205403
Intermediate Similarity	0.7538	NPC477135
Intermediate Similarity	0.7536	NPC473185
Intermediate Similarity	0.7525	NPC201697
Intermediate Similarity	0.7514	NPC34508
Intermediate Similarity	0.7513	NPC472444
Intermediate Similarity	0.75	NPC70956
Intermediate Similarity	0.75	NPC296527
Intermediate Similarity	0.75	NPC243834
Intermediate Similarity	0.75	NPC477533
Intermediate Similarity	0.75	NPC470930
Intermediate Similarity	0.7488	NPC469594
Intermediate Similarity	0.7488	NPC126066
Intermediate Similarity	0.7487	NPC291535
Intermediate Similarity	0.7487	NPC160381
Intermediate Similarity	0.7487	NPC475112
Intermediate Similarity	0.7487	NPC475085
Intermediate Similarity	0.7486	NPC285469
Intermediate Similarity	0.7476	NPC251936
Intermediate Similarity	0.7475	NPC11017
Intermediate Similarity	0.7475	NPC176538
Intermediate Similarity	0.7474	NPC190007
Intermediate Similarity	0.7474	NPC55493
Intermediate Similarity	0.7473	NPC476118
Intermediate Similarity	0.7463	NPC478074
Intermediate Similarity	0.7463	NPC277350
Intermediate Similarity	0.7452	NPC473179
Intermediate Similarity	0.7447	NPC270009
Intermediate Similarity	0.7436	NPC307963
Intermediate Similarity	0.7435	NPC94943
Intermediate Similarity	0.7421	NPC48938
Intermediate Similarity	0.7418	NPC16667
Intermediate Similarity	0.7409	NPC128751
Intermediate Similarity	0.7409	NPC246700
Intermediate Similarity	0.7402	NPC167860
Intermediate Similarity	0.7402	NPC123976
Intermediate Similarity	0.7402	NPC5145
Intermediate Similarity	0.7387	NPC19872
Intermediate Similarity	0.7385	NPC99666
Intermediate Similarity	0.7382	NPC165201
Intermediate Similarity	0.738	NPC472586
Intermediate Similarity	0.7371	NPC106833
Intermediate Similarity	0.7371	NPC469497
Intermediate Similarity	0.7363	NPC476138
Intermediate Similarity	0.7363	NPC255229
Intermediate Similarity	0.7363	NPC81229
Intermediate Similarity	0.7363	NPC245816
Intermediate Similarity	0.736	NPC251090
Intermediate Similarity	0.7356	NPC312645
Intermediate Similarity	0.7354	NPC72980
Intermediate Similarity	0.7351	NPC63751
Intermediate Similarity	0.735	NPC232727
Intermediate Similarity	0.7346	NPC280272
Intermediate Similarity	0.734	NPC193777
Intermediate Similarity	0.733	NPC212535
Intermediate Similarity	0.733	NPC118940
Intermediate Similarity	0.733	NPC472109
Intermediate Similarity	0.733	NPC472110
Intermediate Similarity	0.733	NPC475778
Intermediate Similarity	0.733	NPC48353
Intermediate Similarity	0.7327	NPC39370
Intermediate Similarity	0.7327	NPC132539
Intermediate Similarity	0.7327	NPC475070
Intermediate Similarity	0.7326	NPC313791
Intermediate Similarity	0.7326	NPC474409
Intermediate Similarity	0.7321	NPC96321
Intermediate Similarity	0.732	NPC196251
Intermediate Similarity	0.732	NPC102338
Intermediate Similarity	0.732	NPC46413
Intermediate Similarity	0.732	NPC63199
Intermediate Similarity	0.732	NPC111602
Intermediate Similarity	0.7317	NPC234999
Intermediate Similarity	0.7316	NPC469896
Intermediate Similarity	0.7316	NPC198339
Intermediate Similarity	0.7315	NPC473186
Intermediate Similarity	0.7313	NPC162730
Intermediate Similarity	0.731	NPC195314
Intermediate Similarity	0.7308	NPC230869
Intermediate Similarity	0.7308	NPC472027
Intermediate Similarity	0.7306	NPC171171
Intermediate Similarity	0.7302	NPC151939
Intermediate Similarity	0.7299	NPC477532
Intermediate Similarity	0.7296	NPC472113
Intermediate Similarity	0.7295	NPC473757
Intermediate Similarity	0.7292	NPC472294
Intermediate Similarity	0.7283	NPC102423
Intermediate Similarity	0.7283	NPC311276
Intermediate Similarity	0.7282	NPC472112
Intermediate Similarity	0.7282	NPC329858
Intermediate Similarity	0.7282	NPC469470
Intermediate Similarity	0.7282	NPC469501
Intermediate Similarity	0.7277	NPC98371
Intermediate Similarity	0.7277	NPC192270
Intermediate Similarity	0.7277	NPC313884
Intermediate Similarity	0.7273	NPC231342
Intermediate Similarity	0.7268	NPC131718
Intermediate Similarity	0.7268	NPC476116
Intermediate Similarity	0.7268	NPC119700
Intermediate Similarity	0.726	NPC477979
Intermediate Similarity	0.726	NPC473183
Intermediate Similarity	0.7259	NPC475190
Intermediate Similarity	0.7256	NPC314954
Intermediate Similarity	0.7254	NPC15102
Intermediate Similarity	0.725	NPC476175
Intermediate Similarity	0.7248	NPC473184
Intermediate Similarity	0.7246	NPC26679
Intermediate Similarity	0.7243	NPC470508
Intermediate Similarity	0.7238	NPC473041
Intermediate Similarity	0.7238	NPC207726
Intermediate Similarity	0.7238	NPC471458
Intermediate Similarity	0.7236	NPC232130
Intermediate Similarity	0.7236	NPC153042
Intermediate Similarity	0.7235	NPC469554
Intermediate Similarity	0.7234	NPC97525
Intermediate Similarity	0.7228	NPC193761
Intermediate Similarity	0.7228	NPC199277
Intermediate Similarity	0.7228	NPC474116
Intermediate Similarity	0.7228	NPC135887
Intermediate Similarity	0.7225	NPC300688
Intermediate Similarity	0.7225	NPC36405
Intermediate Similarity	0.722	NPC470931
Intermediate Similarity	0.7219	NPC280548
Intermediate Similarity	0.7213	NPC67056
Intermediate Similarity	0.7212	NPC89508
Intermediate Similarity	0.7212	NPC266931
Intermediate Similarity	0.7211	NPC293472
Intermediate Similarity	0.7206	NPC45190
Intermediate Similarity	0.7206	NPC472111
Intermediate Similarity	0.7204	NPC213530
Intermediate Similarity	0.7204	NPC49954
Intermediate Similarity	0.7204	NPC474561
Intermediate Similarity	0.7204	NPC193267
Intermediate Similarity	0.7202	NPC204717
Intermediate Similarity	0.7202	NPC180504
Intermediate Similarity	0.719	NPC314552
Intermediate Similarity	0.7188	NPC302191
Intermediate Similarity	0.7186	NPC13880
Intermediate Similarity	0.7186	NPC245916
Intermediate Similarity	0.7184	NPC209769
Intermediate Similarity	0.7177	NPC470549
Intermediate Similarity	0.7176	NPC252251
Intermediate Similarity	0.7175	NPC242556

Drug Structure

NPD5912 OpenBabel08211708292D 29 33 0 0 1 0 0 0 0 0999 V2000 -3.1366 -2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 -3.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5630 -1.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 -1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 -2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1072 -1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1072 -2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 -4.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 -3.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 -0.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 -2.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 -0.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -1.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 0.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 -2.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6219 -1.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -3.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 -2.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -2.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 -1.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 -1.8957 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0004 -0.9251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0486 -4.1845 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8028 -2.3132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 -2.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 -2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 24 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013247; DNCL002952
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11848225
ChEBI
CAS Number

Drug Properties

Molecular Weight	378.21
ALogP	0.8428
MLogP	3.66
XLogP	5.964
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	28.26
RO5 Violation	1