NPASS drugs

Drug Information

Drug ID:	NPD7991
Drug Name:	LF-7-0165c
Molecular Formula:	C35H62NO5
Canonical SMILES:	OCC[N+](CCO)(CCCO[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CC[C@H](CO2)C)C)C)C
Standard InCHI:	InChI=1S/C35H62NO5/c1-24-9-14-35(40-23-24)25(2)32-31(41-35)22-30-28-8-7-26-21-27(39-20-6-15-36(5,16-18-37)17-19-38)10-12-33(26,3)29(28)11-13-34(30,32)4/h24-32,37-38H,6-23H2,1-5H3/q+1/t24-,25+,26+,27+,28-,29+,30+,31+,32+,33+,34+,35-/m1/s1
Standard InCHIKey:	BLZVLLZGBUHMPB-GOYQPBBPSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7991

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	85
0.1-0.2	1540
0.2-0.3	10754
0.3-0.4	9718
0.4-0.5	4710
0.5-0.6	3089
0.6-0.7	812
0.7-0.8	177
0.8-0.85	5
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	0.8222	NPC296734
Intermediate Similarity	0.8202	NPC248944
Intermediate Similarity	0.8202	NPC257296
Intermediate Similarity	0.8202	NPC7479
Intermediate Similarity	0.8043	NPC227260
Intermediate Similarity	0.7957	NPC273290
Intermediate Similarity	0.7957	NPC232044
Intermediate Similarity	0.7826	NPC470611
Intermediate Similarity	0.7732	NPC473542
Intermediate Similarity	0.7653	NPC149966
Intermediate Similarity	0.7653	NPC5632
Intermediate Similarity	0.7576	NPC149400
Intermediate Similarity	0.7576	NPC477451
Intermediate Similarity	0.7576	NPC311246
Intermediate Similarity	0.7576	NPC177834
Intermediate Similarity	0.7576	NPC477547
Intermediate Similarity	0.7576	NPC48339
Intermediate Similarity	0.7576	NPC141769
Intermediate Similarity	0.7576	NPC297348
Intermediate Similarity	0.7576	NPC234352
Intermediate Similarity	0.7576	NPC249204
Intermediate Similarity	0.7576	NPC250393
Intermediate Similarity	0.7576	NPC144790
Intermediate Similarity	0.7576	NPC88962
Intermediate Similarity	0.7576	NPC167644
Intermediate Similarity	0.7576	NPC325828
Intermediate Similarity	0.7526	NPC281004
Intermediate Similarity	0.75	NPC475436
Intermediate Similarity	0.75	NPC113500
Intermediate Similarity	0.75	NPC3538
Intermediate Similarity	0.75	NPC252253
Intermediate Similarity	0.75	NPC473774
Intermediate Similarity	0.75	NPC24960
Intermediate Similarity	0.75	NPC471464
Intermediate Similarity	0.75	NPC217205
Intermediate Similarity	0.75	NPC45959
Intermediate Similarity	0.75	NPC312678
Intermediate Similarity	0.75	NPC291203
Intermediate Similarity	0.75	NPC131693
Intermediate Similarity	0.75	NPC253268
Intermediate Similarity	0.75	NPC222731
Intermediate Similarity	0.75	NPC291547
Intermediate Similarity	0.75	NPC473851
Intermediate Similarity	0.75	NPC179859
Intermediate Similarity	0.75	NPC174024
Intermediate Similarity	0.75	NPC264101
Intermediate Similarity	0.75	NPC477224
Intermediate Similarity	0.75	NPC294686
Intermediate Similarity	0.75	NPC175
Intermediate Similarity	0.7475	NPC59006
Intermediate Similarity	0.7449	NPC228059
Intermediate Similarity	0.7449	NPC82955
Intermediate Similarity	0.7449	NPC473472
Intermediate Similarity	0.7449	NPC102725
Intermediate Similarity	0.7449	NPC20822
Intermediate Similarity	0.7426	NPC475351
Intermediate Similarity	0.7426	NPC211354
Intermediate Similarity	0.7426	NPC107962
Intermediate Similarity	0.7426	NPC473067
Intermediate Similarity	0.7426	NPC473065
Intermediate Similarity	0.7426	NPC206003
Intermediate Similarity	0.7426	NPC474399
Intermediate Similarity	0.7426	NPC6295
Intermediate Similarity	0.7426	NPC107188
Intermediate Similarity	0.7426	NPC473727
Intermediate Similarity	0.7426	NPC473610
Intermediate Similarity	0.7426	NPC473064
Intermediate Similarity	0.7426	NPC19400
Intermediate Similarity	0.7423	NPC161928
Intermediate Similarity	0.7423	NPC210658
Intermediate Similarity	0.74	NPC161035
Intermediate Similarity	0.7374	NPC223143
Intermediate Similarity	0.7374	NPC65550
Intermediate Similarity	0.7374	NPC279329
Intermediate Similarity	0.7353	NPC195297
Intermediate Similarity	0.7353	NPC470864
Intermediate Similarity	0.7353	NPC30856
Intermediate Similarity	0.7353	NPC470865
Intermediate Similarity	0.7353	NPC98018
Intermediate Similarity	0.7353	NPC284104
Intermediate Similarity	0.7353	NPC470863
Intermediate Similarity	0.7353	NPC475643
Intermediate Similarity	0.7353	NPC476510
Intermediate Similarity	0.7353	NPC121453
Intermediate Similarity	0.7353	NPC156377
Intermediate Similarity	0.7353	NPC142264
Intermediate Similarity	0.7353	NPC128572
Intermediate Similarity	0.7353	NPC84111
Intermediate Similarity	0.7353	NPC139271
Intermediate Similarity	0.7353	NPC132080
Intermediate Similarity	0.7353	NPC160426
Intermediate Similarity	0.7353	NPC232037
Intermediate Similarity	0.7353	NPC103616
Intermediate Similarity	0.7353	NPC287483
Intermediate Similarity	0.7353	NPC473601
Intermediate Similarity	0.7353	NPC470866
Intermediate Similarity	0.7353	NPC475625
Intermediate Similarity	0.7353	NPC97700
Intermediate Similarity	0.7353	NPC184617
Intermediate Similarity	0.7353	NPC116756
Intermediate Similarity	0.7353	NPC304011
Intermediate Similarity	0.7347	NPC128475
Intermediate Similarity	0.7327	NPC30687
Intermediate Similarity	0.732	NPC471240
Intermediate Similarity	0.73	NPC210759
Intermediate Similarity	0.73	NPC473830
Intermediate Similarity	0.73	NPC476668
Intermediate Similarity	0.73	NPC36372
Intermediate Similarity	0.73	NPC307167
Intermediate Similarity	0.73	NPC473637
Intermediate Similarity	0.73	NPC229801
Intermediate Similarity	0.73	NPC293609
Intermediate Similarity	0.73	NPC204881
Intermediate Similarity	0.7297	NPC28224
Intermediate Similarity	0.7282	NPC83137
Intermediate Similarity	0.7282	NPC470028
Intermediate Similarity	0.7282	NPC470862
Intermediate Similarity	0.7282	NPC303069
Intermediate Similarity	0.7282	NPC274200
Intermediate Similarity	0.7282	NPC233649
Intermediate Similarity	0.7282	NPC232611
Intermediate Similarity	0.7282	NPC470861
Intermediate Similarity	0.7282	NPC307534
Intermediate Similarity	0.7282	NPC476112
Intermediate Similarity	0.7282	NPC115165
Intermediate Similarity	0.7282	NPC51520
Intermediate Similarity	0.7282	NPC475207
Intermediate Similarity	0.7282	NPC477222
Intermediate Similarity	0.7282	NPC477223
Intermediate Similarity	0.7255	NPC305808
Intermediate Similarity	0.7255	NPC155985
Intermediate Similarity	0.7245	NPC43912
Intermediate Similarity	0.7245	NPC140446
Intermediate Similarity	0.7228	NPC473726
Intermediate Similarity	0.7228	NPC476669
Intermediate Similarity	0.7228	NPC277774
Intermediate Similarity	0.7228	NPC137004
Intermediate Similarity	0.7228	NPC172838
Intermediate Similarity	0.7222	NPC267217
Intermediate Similarity	0.7222	NPC48127
Intermediate Similarity	0.7222	NPC83047
Intermediate Similarity	0.7222	NPC8009
Intermediate Similarity	0.7216	NPC290612
Intermediate Similarity	0.7212	NPC473616
Intermediate Similarity	0.7212	NPC473638
Intermediate Similarity	0.7212	NPC473518
Intermediate Similarity	0.7212	NPC291548
Intermediate Similarity	0.7188	NPC470070
Intermediate Similarity	0.7182	NPC139778
Intermediate Similarity	0.7167	NPC476967
Intermediate Similarity	0.7167	NPC309249
Intermediate Similarity	0.7157	NPC475325
Intermediate Similarity	0.7157	NPC305418
Intermediate Similarity	0.7157	NPC309866
Intermediate Similarity	0.7157	NPC473503
Intermediate Similarity	0.7143	NPC470030
Intermediate Similarity	0.7131	NPC262050
Intermediate Similarity	0.71	NPC131466
Intermediate Similarity	0.7087	NPC469710
Intermediate Similarity	0.7087	NPC92196
Intermediate Similarity	0.7083	NPC24556
Intermediate Similarity	0.7075	NPC475574
Intermediate Similarity	0.7075	NPC108227
Intermediate Similarity	0.7075	NPC477225
Intermediate Similarity	0.7075	NPC472081
Intermediate Similarity	0.7075	NPC476512
Intermediate Similarity	0.7059	NPC122083
Intermediate Similarity	0.7059	NPC256104
Intermediate Similarity	0.7059	NPC182740
Intermediate Similarity	0.7059	NPC211845
Intermediate Similarity	0.7019	NPC238796
Intermediate Similarity	0.7019	NPC296936
Intermediate Similarity	0.7019	NPC237071
Intermediate Similarity	0.7019	NPC203434
Intermediate Similarity	0.7019	NPC473287
Intermediate Similarity	0.7009	NPC310138
Intermediate Similarity	0.7009	NPC134967
Intermediate Similarity	0.7009	NPC470029
Intermediate Similarity	0.7009	NPC114700
Intermediate Similarity	0.7	NPC251201
Intermediate Similarity	0.7	NPC63588
Intermediate Similarity	0.7	NPC232925
Remote Similarity	0.6979	NPC73515
Remote Similarity	0.6957	NPC39485
Remote Similarity	0.6957	NPC221196
Remote Similarity	0.6952	NPC210157
Remote Similarity	0.6952	NPC470591
Remote Similarity	0.6947	NPC476176
Remote Similarity	0.6944	NPC476837
Remote Similarity	0.6944	NPC97260
Remote Similarity	0.6944	NPC139181
Remote Similarity	0.6939	NPC474156
Remote Similarity	0.6923	NPC157422
Remote Similarity	0.6923	NPC21897
Remote Similarity	0.6923	NPC109457
Remote Similarity	0.6923	NPC208118
Remote Similarity	0.6923	NPC470071
Remote Similarity	0.6923	NPC470593
Remote Similarity	0.6923	NPC100586
Remote Similarity	0.6923	NPC470594

Drug Structure

NPD7991 OpenBabel08211712032D 43 48 0 0 1 0 0 0 0 0999 V2000 14.0930 -2.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3626 -2.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4434 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3618 -1.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6735 0.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6464 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3469 -2.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 -2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 -2.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4528 -2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3707 -1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4206 -2.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 -1.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3031 -0.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5642 0.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0603 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1667 -1.9671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4681 -1.6323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2755 -0.5962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9056 -1.5913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2213 -0.3920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8233 -1.2856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1942 -0.2898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1387 -0.0858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7416 -0.9787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8504 -1.3877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7687 -1.0808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3142 -1.1433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4443 0.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 -0.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9332 -1.6935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1341 -0.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1106 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 1.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 -1.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 25 1 0 0 0 0 5 36 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 1 1 6 0 0 0 25 32 1 0 0 0 0 25 35 1 1 0 0 0 26 33 1 6 0 0 0 27 39 1 6 0 0 0 28 8 1 1 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 33 1 6 0 0 0 30 34 1 6 0 0 0 31 22 1 6 0 0 0 31 32 1 0 0 0 0 31 41 1 0 0 0 0 32 34 1 6 0 0 0 33 3 1 6 0 0 0 34 4 1 6 0 0 0 35 14 1 6 0 0 0 35 40 1 0 0 0 0 35 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 1 0 0 0 0 M CHG 1 36 1 M END $$$$

External Identifiers

TTD	DIB007707
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	576.46
ALogP	-1.8336
MLogP	4.65
XLogP	6.427
HDA	5
HBD	2
Rotatable Bonds	16
TPSA	68.15
RO5 Violation	1