NPASS drugs

Drug Information

Drug ID:	NPD6104
Drug Name:	TEI-6522
Molecular Formula:	C24H37NO4
Canonical SMILES:	CCCCCCCCCCC(C(=Nc1c(OC)ccc2c1OCCC2=O)O)(C)C
Standard InCHI:	InChI=1S/C24H37NO4/c1-5-6-7-8-9-10-11-12-16-24(2,3)23(27)25-21-20(28-4)14-13-18-19(26)15-17-29-22(18)21/h13-14H,5-12,15-17H2,1-4H3,(H,25,27)
Standard InCHIKey:	DJBINNZKEHJIFK-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6104

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	212
0.1-0.2	1059
0.2-0.3	3345
0.3-0.4	8548
0.4-0.5	3918
0.5-0.6	7627
0.6-0.7	5178
0.7-0.8	1003
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	0.7956	NPC132751
Intermediate Similarity	0.7935	NPC70340
Intermediate Similarity	0.7912	NPC288854
Intermediate Similarity	0.7821	NPC315631
Intermediate Similarity	0.767	NPC204179
Intermediate Similarity	0.7651	NPC124269
Intermediate Similarity	0.759	NPC188879
Intermediate Similarity	0.7588	NPC236766
Intermediate Similarity	0.7588	NPC197252
Intermediate Similarity	0.7574	NPC325346
Intermediate Similarity	0.756	NPC110228
Intermediate Similarity	0.756	NPC6407
Intermediate Similarity	0.756	NPC471587
Intermediate Similarity	0.756	NPC76445
Intermediate Similarity	0.756	NPC129853
Intermediate Similarity	0.756	NPC188243
Intermediate Similarity	0.756	NPC284550
Intermediate Similarity	0.7545	NPC188947
Intermediate Similarity	0.7545	NPC280284
Intermediate Similarity	0.7545	NPC99333
Intermediate Similarity	0.753	NPC240593
Intermediate Similarity	0.753	NPC187826
Intermediate Similarity	0.7529	NPC169591
Intermediate Similarity	0.7529	NPC75049
Intermediate Similarity	0.7529	NPC149026
Intermediate Similarity	0.7529	NPC185276
Intermediate Similarity	0.7529	NPC257097
Intermediate Similarity	0.7529	NPC175504
Intermediate Similarity	0.7529	NPC150408
Intermediate Similarity	0.7529	NPC221432
Intermediate Similarity	0.7529	NPC68104
Intermediate Similarity	0.7529	NPC310130
Intermediate Similarity	0.7529	NPC164980
Intermediate Similarity	0.7529	NPC91560
Intermediate Similarity	0.7529	NPC39329
Intermediate Similarity	0.7529	NPC143896
Intermediate Similarity	0.7528	NPC314861
Intermediate Similarity	0.7515	NPC144027
Intermediate Similarity	0.7515	NPC3188
Intermediate Similarity	0.7515	NPC236974
Intermediate Similarity	0.7515	NPC125269
Intermediate Similarity	0.75	NPC30749
Intermediate Similarity	0.75	NPC265871
Intermediate Similarity	0.75	NPC225153
Intermediate Similarity	0.75	NPC274784
Intermediate Similarity	0.75	NPC23257
Intermediate Similarity	0.75	NPC300988
Intermediate Similarity	0.75	NPC203817
Intermediate Similarity	0.75	NPC310135
Intermediate Similarity	0.75	NPC329203
Intermediate Similarity	0.75	NPC20709
Intermediate Similarity	0.75	NPC261234
Intermediate Similarity	0.75	NPC10990
Intermediate Similarity	0.75	NPC140890
Intermediate Similarity	0.75	NPC222342
Intermediate Similarity	0.75	NPC150648
Intermediate Similarity	0.7485	NPC290291
Intermediate Similarity	0.7485	NPC473015
Intermediate Similarity	0.7485	NPC473014
Intermediate Similarity	0.7485	NPC209040
Intermediate Similarity	0.7485	NPC235217
Intermediate Similarity	0.7485	NPC275055
Intermediate Similarity	0.7485	NPC473013
Intermediate Similarity	0.7471	NPC223500
Intermediate Similarity	0.7471	NPC148757
Intermediate Similarity	0.7471	NPC227579
Intermediate Similarity	0.7471	NPC166482
Intermediate Similarity	0.7471	NPC306829
Intermediate Similarity	0.7471	NPC265040
Intermediate Similarity	0.7471	NPC182852
Intermediate Similarity	0.7471	NPC166934
Intermediate Similarity	0.7471	NPC147145
Intermediate Similarity	0.7471	NPC125855
Intermediate Similarity	0.7471	NPC328164
Intermediate Similarity	0.7471	NPC37496
Intermediate Similarity	0.7471	NPC107572
Intermediate Similarity	0.7471	NPC76338
Intermediate Similarity	0.7471	NPC10937
Intermediate Similarity	0.7471	NPC220998
Intermediate Similarity	0.7471	NPC78
Intermediate Similarity	0.7471	NPC228504
Intermediate Similarity	0.7471	NPC1089
Intermediate Similarity	0.7471	NPC66515
Intermediate Similarity	0.7471	NPC324134
Intermediate Similarity	0.7471	NPC76372
Intermediate Similarity	0.7471	NPC177354
Intermediate Similarity	0.7471	NPC40833
Intermediate Similarity	0.7471	NPC167624
Intermediate Similarity	0.7471	NPC296917
Intermediate Similarity	0.7471	NPC202981
Intermediate Similarity	0.7471	NPC64915
Intermediate Similarity	0.7471	NPC32739
Intermediate Similarity	0.7471	NPC188403
Intermediate Similarity	0.7471	NPC161506
Intermediate Similarity	0.7471	NPC324436
Intermediate Similarity	0.7471	NPC194432
Intermediate Similarity	0.747	NPC99854
Intermediate Similarity	0.7457	NPC160821
Intermediate Similarity	0.7457	NPC132592
Intermediate Similarity	0.7456	NPC69769
Intermediate Similarity	0.7442	NPC127059
Intermediate Similarity	0.7442	NPC299011
Intermediate Similarity	0.7442	NPC285630
Intermediate Similarity	0.744	NPC472460
Intermediate Similarity	0.744	NPC147686
Intermediate Similarity	0.744	NPC329225
Intermediate Similarity	0.744	NPC118813
Intermediate Similarity	0.7427	NPC85162
Intermediate Similarity	0.7427	NPC77794
Intermediate Similarity	0.7427	NPC81697
Intermediate Similarity	0.7427	NPC316816
Intermediate Similarity	0.7427	NPC223812
Intermediate Similarity	0.7427	NPC166138
Intermediate Similarity	0.7427	NPC473813
Intermediate Similarity	0.7427	NPC473812
Intermediate Similarity	0.7427	NPC18585
Intermediate Similarity	0.7427	NPC214166
Intermediate Similarity	0.7427	NPC278249
Intermediate Similarity	0.7427	NPC107177
Intermediate Similarity	0.7427	NPC478086
Intermediate Similarity	0.7427	NPC125894
Intermediate Similarity	0.7427	NPC106985
Intermediate Similarity	0.7425	NPC470398
Intermediate Similarity	0.7425	NPC156910
Intermediate Similarity	0.7425	NPC174999
Intermediate Similarity	0.7425	NPC254741
Intermediate Similarity	0.7425	NPC470397
Intermediate Similarity	0.7414	NPC471114
Intermediate Similarity	0.7412	NPC110038
Intermediate Similarity	0.7412	NPC258630
Intermediate Similarity	0.7412	NPC96408
Intermediate Similarity	0.7412	NPC312391
Intermediate Similarity	0.7412	NPC213322
Intermediate Similarity	0.7412	NPC103362
Intermediate Similarity	0.7412	NPC248372
Intermediate Similarity	0.7412	NPC96692
Intermediate Similarity	0.7412	NPC110969
Intermediate Similarity	0.7412	NPC324386
Intermediate Similarity	0.7412	NPC4743
Intermediate Similarity	0.7412	NPC156190
Intermediate Similarity	0.7412	NPC279650
Intermediate Similarity	0.7412	NPC166689
Intermediate Similarity	0.7412	NPC17170
Intermediate Similarity	0.741	NPC286336
Intermediate Similarity	0.7401	NPC306366
Intermediate Similarity	0.7401	NPC231862
Intermediate Similarity	0.7399	NPC110303
Intermediate Similarity	0.7399	NPC23728
Intermediate Similarity	0.7399	NPC283234
Intermediate Similarity	0.7396	NPC139554
Intermediate Similarity	0.7396	NPC473076
Intermediate Similarity	0.7396	NPC11566
Intermediate Similarity	0.7394	NPC10971
Intermediate Similarity	0.7384	NPC131568
Intermediate Similarity	0.7384	NPC271288
Intermediate Similarity	0.7384	NPC303185
Intermediate Similarity	0.7384	NPC311144
Intermediate Similarity	0.7384	NPC124780
Intermediate Similarity	0.7384	NPC472446
Intermediate Similarity	0.7384	NPC87486
Intermediate Similarity	0.7384	NPC472447
Intermediate Similarity	0.7384	NPC131579
Intermediate Similarity	0.7384	NPC184649
Intermediate Similarity	0.7381	NPC107586
Intermediate Similarity	0.7381	NPC13768
Intermediate Similarity	0.7381	NPC84585
Intermediate Similarity	0.7381	NPC12296
Intermediate Similarity	0.7381	NPC227033
Intermediate Similarity	0.7381	NPC79943
Intermediate Similarity	0.7381	NPC32441
Intermediate Similarity	0.7381	NPC287246
Intermediate Similarity	0.7381	NPC266597
Intermediate Similarity	0.7381	NPC243083
Intermediate Similarity	0.7381	NPC476480
Intermediate Similarity	0.7381	NPC296490
Intermediate Similarity	0.7381	NPC295261
Intermediate Similarity	0.7381	NPC250266
Intermediate Similarity	0.7381	NPC259685
Intermediate Similarity	0.7374	NPC212123
Intermediate Similarity	0.7368	NPC226636
Intermediate Similarity	0.7368	NPC11561
Intermediate Similarity	0.7368	NPC144499
Intermediate Similarity	0.7365	NPC9985
Intermediate Similarity	0.7365	NPC60667
Intermediate Similarity	0.7365	NPC239495
Intermediate Similarity	0.7363	NPC305542
Intermediate Similarity	0.7356	NPC39195
Intermediate Similarity	0.7356	NPC145467
Intermediate Similarity	0.7353	NPC241100
Intermediate Similarity	0.7353	NPC159275
Intermediate Similarity	0.7353	NPC261227
Intermediate Similarity	0.7353	NPC270883
Intermediate Similarity	0.7353	NPC477272
Intermediate Similarity	0.7353	NPC11056
Intermediate Similarity	0.7353	NPC150522
Intermediate Similarity	0.7353	NPC172986
Intermediate Similarity	0.7349	NPC18877
Intermediate Similarity	0.7349	NPC175098
Intermediate Similarity	0.7349	NPC223457
Intermediate Similarity	0.7349	NPC263670

Drug Structure

NPD6104 OpenBabel08211708292D 30 31 0 0 0 0 0 0 0 0999 V2000 -8.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 3.3660 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 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 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 -6.0622 2.5000 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 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -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 -1.7321 3.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 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 -1.7321 0.0000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 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 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 24 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 26 2 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 3 0 0 0 23 27 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012752
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	403.27
ALogP	-1.781
MLogP	3.55
XLogP	6.731
HDA	3
HBD	1
Rotatable Bonds	17
TPSA	68.12
RO5 Violation	2