NPASS drugs

Drug Information

Drug ID:	NPD7424
Drug Name:
Molecular Formula:	C30H31FN2O
Canonical SMILES:	Fc1ccc(cc1)n1cc(c2c1cccc2)CCCCN1CCC2(CC1)OCc1c2cccc1
Standard InCHI:	InChI=1S/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2
Standard InCHIKey:	XWAONOGAGZNUSF-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7424

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	440
0.1-0.2	1973
0.2-0.3	10219
0.3-0.4	11534
0.4-0.5	3665
0.5-0.6	1419
0.6-0.7	1384
0.7-0.8	256
0.8-0.85	0
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	0.7869	NPC284678
Intermediate Similarity	0.7833	NPC150048
Intermediate Similarity	0.7833	NPC56618
Intermediate Similarity	0.7833	NPC203754
Intermediate Similarity	0.7819	NPC473178
Intermediate Similarity	0.7819	NPC198673
Intermediate Similarity	0.7749	NPC168911
Intermediate Similarity	0.7692	NPC211997
Intermediate Similarity	0.7692	NPC285558
Intermediate Similarity	0.7656	NPC239954
Intermediate Similarity	0.7641	NPC475774
Intermediate Similarity	0.7637	NPC134586
Intermediate Similarity	0.7584	NPC102423
Intermediate Similarity	0.7571	NPC131718
Intermediate Similarity	0.7566	NPC95783
Intermediate Similarity	0.7557	NPC129721
Intermediate Similarity	0.7545	NPC314102
Intermediate Similarity	0.7545	NPC251722
Intermediate Similarity	0.754	NPC473189
Intermediate Similarity	0.754	NPC62510
Intermediate Similarity	0.7527	NPC48938
Intermediate Similarity	0.7514	NPC135141
Intermediate Similarity	0.7514	NPC92796
Intermediate Similarity	0.7486	NPC311276
Intermediate Similarity	0.7474	NPC474916
Intermediate Similarity	0.7472	NPC255229
Intermediate Similarity	0.7472	NPC81229
Intermediate Similarity	0.7463	NPC208284
Intermediate Similarity	0.746	NPC473177
Intermediate Similarity	0.7458	NPC26850
Intermediate Similarity	0.7437	NPC135549
Intermediate Similarity	0.7436	NPC4071
Intermediate Similarity	0.7436	NPC476582
Intermediate Similarity	0.7436	NPC476578
Intermediate Similarity	0.7432	NPC313791
Intermediate Similarity	0.7426	NPC171409
Intermediate Similarity	0.7426	NPC96405
Intermediate Similarity	0.7424	NPC476581
Intermediate Similarity	0.7424	NPC16452
Intermediate Similarity	0.7424	NPC36229
Intermediate Similarity	0.7423	NPC267928
Intermediate Similarity	0.7413	NPC167860
Intermediate Similarity	0.7413	NPC123976
Intermediate Similarity	0.7401	NPC469785
Intermediate Similarity	0.7401	NPC51054
Intermediate Similarity	0.7398	NPC234197
Intermediate Similarity	0.7396	NPC324149
Intermediate Similarity	0.7385	NPC212213
Intermediate Similarity	0.7377	NPC158129
Intermediate Similarity	0.7371	NPC40070
Intermediate Similarity	0.736	NPC469762
Intermediate Similarity	0.7353	NPC104483
Intermediate Similarity	0.7351	NPC472122
Intermediate Similarity	0.7351	NPC24594
Intermediate Similarity	0.735	NPC313189
Intermediate Similarity	0.7344	NPC92111
Intermediate Similarity	0.734	NPC296482
Intermediate Similarity	0.734	NPC202768
Intermediate Similarity	0.734	NPC53069
Intermediate Similarity	0.7337	NPC150259
Intermediate Similarity	0.7333	NPC478185
Intermediate Similarity	0.733	NPC470233
Intermediate Similarity	0.7327	NPC290689
Intermediate Similarity	0.7323	NPC193761
Intermediate Similarity	0.7313	NPC287208
Intermediate Similarity	0.7312	NPC326575
Intermediate Similarity	0.7312	NPC151939
Intermediate Similarity	0.7312	NPC59269
Intermediate Similarity	0.731	NPC477019
Intermediate Similarity	0.731	NPC19872
Intermediate Similarity	0.7306	NPC195268
Intermediate Similarity	0.7306	NPC133140
Intermediate Similarity	0.7304	NPC149471
Intermediate Similarity	0.7304	NPC271215
Intermediate Similarity	0.7299	NPC288838
Intermediate Similarity	0.7297	NPC275305
Intermediate Similarity	0.7297	NPC37423
Intermediate Similarity	0.7295	NPC46451
Intermediate Similarity	0.7294	NPC169433
Intermediate Similarity	0.7293	NPC478182
Intermediate Similarity	0.7292	NPC76748
Intermediate Similarity	0.7288	NPC73952
Intermediate Similarity	0.7288	NPC25008
Intermediate Similarity	0.7288	NPC469765
Intermediate Similarity	0.7288	NPC469760
Intermediate Similarity	0.7288	NPC259644
Intermediate Similarity	0.7288	NPC469763
Intermediate Similarity	0.7288	NPC26872
Intermediate Similarity	0.7288	NPC469786
Intermediate Similarity	0.7277	NPC174758
Intermediate Similarity	0.7277	NPC174672
Intermediate Similarity	0.7273	NPC232727
Intermediate Similarity	0.7273	NPC215795
Intermediate Similarity	0.7273	NPC31930
Intermediate Similarity	0.7273	NPC53947
Intermediate Similarity	0.7273	NPC176199
Intermediate Similarity	0.7268	NPC63751
Intermediate Similarity	0.7268	NPC201700
Intermediate Similarity	0.7264	NPC314954
Intermediate Similarity	0.7263	NPC282103
Intermediate Similarity	0.7263	NPC216643
Intermediate Similarity	0.7263	NPC15102
Intermediate Similarity	0.7259	NPC287437
Intermediate Similarity	0.725	NPC47059
Intermediate Similarity	0.725	NPC165349
Intermediate Similarity	0.725	NPC264166
Intermediate Similarity	0.725	NPC274291
Intermediate Similarity	0.725	NPC329708
Intermediate Similarity	0.725	NPC470505
Intermediate Similarity	0.725	NPC470500
Intermediate Similarity	0.725	NPC118832
Intermediate Similarity	0.7247	NPC211572
Intermediate Similarity	0.7247	NPC75540
Intermediate Similarity	0.7247	NPC70922
Intermediate Similarity	0.7247	NPC212376
Intermediate Similarity	0.7247	NPC80597
Intermediate Similarity	0.7246	NPC100079
Intermediate Similarity	0.7246	NPC23614
Intermediate Similarity	0.724	NPC296527
Intermediate Similarity	0.7238	NPC177404
Intermediate Similarity	0.7234	NPC472105
Intermediate Similarity	0.7234	NPC300688
Intermediate Similarity	0.7234	NPC187827
Intermediate Similarity	0.7233	NPC472027
Intermediate Similarity	0.7228	NPC82548
Intermediate Similarity	0.7228	NPC194411
Intermediate Similarity	0.7222	NPC56765
Intermediate Similarity	0.7222	NPC176538
Intermediate Similarity	0.7222	NPC293487
Intermediate Similarity	0.7222	NPC11017
Intermediate Similarity	0.7222	NPC230869
Intermediate Similarity	0.7219	NPC68354
Intermediate Similarity	0.7214	NPC238457
Intermediate Similarity	0.7214	NPC472111
Intermediate Similarity	0.7213	NPC98187
Intermediate Similarity	0.7208	NPC102008
Intermediate Similarity	0.7208	NPC67288
Intermediate Similarity	0.7198	NPC40779
Intermediate Similarity	0.7191	NPC325903
Intermediate Similarity	0.7184	NPC470549
Intermediate Similarity	0.7184	NPC471323
Intermediate Similarity	0.7182	NPC44773
Intermediate Similarity	0.7182	NPC215584
Intermediate Similarity	0.7179	NPC307963
Intermediate Similarity	0.7175	NPC105818
Intermediate Similarity	0.7175	NPC24678
Intermediate Similarity	0.7171	NPC202605
Intermediate Similarity	0.7171	NPC112206
Intermediate Similarity	0.7164	NPC475070
Intermediate Similarity	0.7159	NPC470111
Intermediate Similarity	0.7158	NPC472109
Intermediate Similarity	0.7158	NPC472110
Intermediate Similarity	0.7158	NPC19679
Intermediate Similarity	0.7158	NPC472104
Intermediate Similarity	0.7157	NPC188420
Intermediate Similarity	0.7157	NPC5145
Intermediate Similarity	0.715	NPC170114
Intermediate Similarity	0.715	NPC473761
Intermediate Similarity	0.7143	NPC159856
Intermediate Similarity	0.7143	NPC471177
Intermediate Similarity	0.7143	NPC256893
Intermediate Similarity	0.7143	NPC59779
Intermediate Similarity	0.7143	NPC24864
Intermediate Similarity	0.7143	NPC124542
Intermediate Similarity	0.7136	NPC473757
Intermediate Similarity	0.713	NPC141053
Intermediate Similarity	0.7129	NPC213530
Intermediate Similarity	0.7129	NPC193267
Intermediate Similarity	0.7128	NPC99666
Intermediate Similarity	0.7128	NPC14325
Intermediate Similarity	0.7128	NPC28848
Intermediate Similarity	0.7126	NPC20144
Intermediate Similarity	0.7121	NPC265576
Intermediate Similarity	0.712	NPC284559
Intermediate Similarity	0.712	NPC478183
Intermediate Similarity	0.712	NPC472119
Intermediate Similarity	0.7114	NPC245816
Intermediate Similarity	0.7114	NPC476138
Intermediate Similarity	0.7112	NPC469938
Intermediate Similarity	0.7108	NPC469589
Intermediate Similarity	0.7107	NPC13880
Intermediate Similarity	0.7104	NPC476118
Intermediate Similarity	0.7104	NPC317105
Intermediate Similarity	0.7104	NPC478184
Intermediate Similarity	0.7101	NPC235076
Intermediate Similarity	0.7097	NPC126492
Intermediate Similarity	0.709	NPC6093
Intermediate Similarity	0.709	NPC133261
Intermediate Similarity	0.7087	NPC251160
Intermediate Similarity	0.7087	NPC472098
Intermediate Similarity	0.7087	NPC94157
Intermediate Similarity	0.7085	NPC32200
Intermediate Similarity	0.7083	NPC472107
Intermediate Similarity	0.7083	NPC79062
Intermediate Similarity	0.7083	NPC469554
Intermediate Similarity	0.7083	NPC280290
Intermediate Similarity	0.7081	NPC317430
Intermediate Similarity	0.7079	NPC327592
Intermediate Similarity	0.7077	NPC472097
Intermediate Similarity	0.7077	NPC138370

Drug Structure

NPD7424 OpenBabel08211712022D 34 39 0 0 0 0 0 0 0 0999 V2000 1.4863 -2.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2108 -5.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -3.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1619 -5.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0878 -3.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4677 -5.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -2.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3698 -4.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1401 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1582 -2.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3311 -1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3492 -2.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6756 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 -3.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0537 -1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4356 -2.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6756 -4.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6266 -3.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8627 -0.5560 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6266 -2.9071 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 1 3 2 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 18 1 0 0 0 0 7 23 1 0 0 0 0 8 24 2 0 0 0 0 9 27 2 0 0 0 0 10 28 2 0 0 0 0 11 29 2 0 0 0 0 12 14 1 0 0 0 0 12 25 2 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 26 2 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 32 1 0 0 0 0 19 32 1 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 24 1 0 0 0 0 22 34 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 31 1 0 0 0 0 26 33 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012651
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9829526
ChEBI
CAS Number

Drug Properties

Molecular Weight	454.24
ALogP	-0.9761
MLogP	4.32
XLogP	8.119
HDA	3
HBD	0
Rotatable Bonds	7
TPSA	16.88
RO5 Violation	1