NPASS drugs

Drug Information

Drug ID:	NPD8438
Drug Name:
Molecular Formula:	C45H60Cl2O6
Canonical SMILES:	CC(CCCC([C@H]1CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CC[C@@H](C2)CCC=C(c1cc(Cl)c(c(c1)C(=O)O)O)c1cc(Cl)c(c(c1)C(=O)O)[O-])C)C
Standard InCHI:	InChI=1S/C45H60Cl2O6/c1-25(2)8-6-9-26(3)35-14-15-36-32-13-12-30-20-27(16-18-44(30,4)37(32)17-19-45(35,36)5)10-7-11-31(28-21-33(42(50)51)40(48)38(46)23-28)29-22-34(43(52)53)41(49)39(47)24-29/h11,21-27,30,32,35-37,48-49H,6-10,12-20H2,1-5H3,(H,50,51)(H,52,53)/p-1/t26?,27-,30?,32?,35+,36?,37?,44-,45+/m0/s1
Standard InCHIKey:	VOJOOGPALCATLT-MJZFBSOMSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8438

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	290
0.1-0.2	1336
0.2-0.3	2330
0.3-0.4	6239
0.4-0.5	8981
0.5-0.6	7368
0.6-0.7	4152
0.7-0.8	194
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	0.7792	NPC477594
Intermediate Similarity	0.7771	NPC470564
Intermediate Similarity	0.7742	NPC477596
Intermediate Similarity	0.7643	NPC477592
Intermediate Similarity	0.7622	NPC477567
Intermediate Similarity	0.7622	NPC477566
Intermediate Similarity	0.7619	NPC197326
Intermediate Similarity	0.7607	NPC477569
Intermediate Similarity	0.7595	NPC477593
Intermediate Similarity	0.7595	NPC234548
Intermediate Similarity	0.7595	NPC248287
Intermediate Similarity	0.7584	NPC151292
Intermediate Similarity	0.7574	NPC470559
Intermediate Similarity	0.7532	NPC62272
Intermediate Similarity	0.7484	NPC18798
Intermediate Similarity	0.7459	NPC191606
Intermediate Similarity	0.7456	NPC280497
Intermediate Similarity	0.7455	NPC279442
Intermediate Similarity	0.7453	NPC477595
Intermediate Similarity	0.7442	NPC470561
Intermediate Similarity	0.7436	NPC76453
Intermediate Similarity	0.7419	NPC30390
Intermediate Similarity	0.7407	NPC477209
Intermediate Similarity	0.7403	NPC229894
Intermediate Similarity	0.7403	NPC193203
Intermediate Similarity	0.7399	NPC470563
Intermediate Similarity	0.7394	NPC10842
Intermediate Similarity	0.7389	NPC18982
Intermediate Similarity	0.7389	NPC475627
Intermediate Similarity	0.7389	NPC475346
Intermediate Similarity	0.7389	NPC475457
Intermediate Similarity	0.7375	NPC473622
Intermediate Similarity	0.7355	NPC117899
Intermediate Similarity	0.7353	NPC472623
Intermediate Similarity	0.7346	NPC106519
Intermediate Similarity	0.7346	NPC91019
Intermediate Similarity	0.7333	NPC306240
Intermediate Similarity	0.7333	NPC477208
Intermediate Similarity	0.7312	NPC216940
Intermediate Similarity	0.7312	NPC22676
Intermediate Similarity	0.7312	NPC475482
Intermediate Similarity	0.7312	NPC198621
Intermediate Similarity	0.7296	NPC477874
Intermediate Similarity	0.7296	NPC173569
Intermediate Similarity	0.7288	NPC470565
Intermediate Similarity	0.7284	NPC225243
Intermediate Similarity	0.7284	NPC472801
Intermediate Similarity	0.7283	NPC313386
Intermediate Similarity	0.7283	NPC316091
Intermediate Similarity	0.7273	NPC66894
Intermediate Similarity	0.7273	NPC8102
Intermediate Similarity	0.7273	NPC12402
Intermediate Similarity	0.7273	NPC470038
Intermediate Similarity	0.7268	NPC470103
Intermediate Similarity	0.7267	NPC326084
Intermediate Similarity	0.7267	NPC87723
Intermediate Similarity	0.7267	NPC4214
Intermediate Similarity	0.7256	NPC313047
Intermediate Similarity	0.7256	NPC477207
Intermediate Similarity	0.7256	NPC293545
Intermediate Similarity	0.7256	NPC295712
Intermediate Similarity	0.7256	NPC174905
Intermediate Similarity	0.7256	NPC451542
Intermediate Similarity	0.7256	NPC474203
Intermediate Similarity	0.725	NPC249817
Intermediate Similarity	0.725	NPC193358
Intermediate Similarity	0.7243	NPC470099
Intermediate Similarity	0.7239	NPC477275
Intermediate Similarity	0.7233	NPC287604
Intermediate Similarity	0.7233	NPC472262
Intermediate Similarity	0.7233	NPC11266
Intermediate Similarity	0.7233	NPC475088
Intermediate Similarity	0.7233	NPC161964
Intermediate Similarity	0.7229	NPC143685
Intermediate Similarity	0.7229	NPC85393
Intermediate Similarity	0.7229	NPC110882
Intermediate Similarity	0.7229	NPC271944
Intermediate Similarity	0.7225	NPC475449
Intermediate Similarity	0.7216	NPC311679
Intermediate Similarity	0.7213	NPC99937
Intermediate Similarity	0.7209	NPC472404
Intermediate Similarity	0.7209	NPC317580
Intermediate Similarity	0.7205	NPC53001
Intermediate Similarity	0.7193	NPC318270
Intermediate Similarity	0.7191	NPC470562
Intermediate Similarity	0.7191	NPC277865
Intermediate Similarity	0.7188	NPC472804
Intermediate Similarity	0.7188	NPC43353
Intermediate Similarity	0.7186	NPC325032
Intermediate Similarity	0.7186	NPC52161
Intermediate Similarity	0.7186	NPC162751
Intermediate Similarity	0.7186	NPC477483
Intermediate Similarity	0.7166	NPC221185
Intermediate Similarity	0.716	NPC470037
Intermediate Similarity	0.7159	NPC73544
Intermediate Similarity	0.7152	NPC296752
Intermediate Similarity	0.7151	NPC470560
Intermediate Similarity	0.7151	NPC470100
Intermediate Similarity	0.7143	NPC106524
Intermediate Similarity	0.7143	NPC290695
Intermediate Similarity	0.7143	NPC477206
Intermediate Similarity	0.7143	NPC118919
Intermediate Similarity	0.7143	NPC236189
Intermediate Similarity	0.7143	NPC472308
Intermediate Similarity	0.7143	NPC191976
Intermediate Similarity	0.7135	NPC108948
Intermediate Similarity	0.7135	NPC474499
Intermediate Similarity	0.7134	NPC303910
Intermediate Similarity	0.7128	NPC247104
Intermediate Similarity	0.7126	NPC314437
Intermediate Similarity	0.7125	NPC270899
Intermediate Similarity	0.7124	NPC244351
Intermediate Similarity	0.7124	NPC283514
Intermediate Similarity	0.7119	NPC131078
Intermediate Similarity	0.7119	NPC301846
Intermediate Similarity	0.7118	NPC477276
Intermediate Similarity	0.7115	NPC176130
Intermediate Similarity	0.7115	NPC84672
Intermediate Similarity	0.7115	NPC78364
Intermediate Similarity	0.7115	NPC69424
Intermediate Similarity	0.7111	NPC470422
Intermediate Similarity	0.7108	NPC227841
Intermediate Similarity	0.7107	NPC175738
Intermediate Similarity	0.7101	NPC477221
Intermediate Similarity	0.7101	NPC327962
Intermediate Similarity	0.7099	NPC36868
Intermediate Similarity	0.7099	NPC49911
Intermediate Similarity	0.7093	NPC472807
Intermediate Similarity	0.7091	NPC184935
Intermediate Similarity	0.7091	NPC239136
Intermediate Similarity	0.7091	NPC19631
Intermediate Similarity	0.7083	NPC37709
Intermediate Similarity	0.7081	NPC283088
Intermediate Similarity	0.7081	NPC249272
Intermediate Similarity	0.7081	NPC290803
Intermediate Similarity	0.7081	NPC475917
Intermediate Similarity	0.7078	NPC174991
Intermediate Similarity	0.7073	NPC181560
Intermediate Similarity	0.7073	NPC169452
Intermediate Similarity	0.7073	NPC168471
Intermediate Similarity	0.7073	NPC27518
Intermediate Similarity	0.7073	NPC172311
Intermediate Similarity	0.7073	NPC470035
Intermediate Similarity	0.7073	NPC470986
Intermediate Similarity	0.7073	NPC304110
Intermediate Similarity	0.7072	NPC264922
Intermediate Similarity	0.707	NPC473017
Intermediate Similarity	0.707	NPC48248
Intermediate Similarity	0.7063	NPC114183
Intermediate Similarity	0.7063	NPC37299
Intermediate Similarity	0.7063	NPC180261
Intermediate Similarity	0.7062	NPC68850
Intermediate Similarity	0.7059	NPC198336
Intermediate Similarity	0.7059	NPC205766
Intermediate Similarity	0.7059	NPC249340
Intermediate Similarity	0.7059	NPC162935
Intermediate Similarity	0.7056	NPC474857
Intermediate Similarity	0.7055	NPC20210
Intermediate Similarity	0.7053	NPC313541
Intermediate Similarity	0.7048	NPC66593
Intermediate Similarity	0.7048	NPC471682
Intermediate Similarity	0.7045	NPC315772
Intermediate Similarity	0.7044	NPC243305
Intermediate Similarity	0.7044	NPC244699
Intermediate Similarity	0.7044	NPC474517
Intermediate Similarity	0.7044	NPC72669
Intermediate Similarity	0.7044	NPC320819
Intermediate Similarity	0.7039	NPC184518
Intermediate Similarity	0.703	NPC246638
Intermediate Similarity	0.7027	NPC211421
Intermediate Similarity	0.7025	NPC276238
Intermediate Similarity	0.7025	NPC99731
Intermediate Similarity	0.7019	NPC12070
Intermediate Similarity	0.7012	NPC19622
Intermediate Similarity	0.7012	NPC242994
Intermediate Similarity	0.7012	NPC138099
Intermediate Similarity	0.7012	NPC112789
Intermediate Similarity	0.7006	NPC72667
Intermediate Similarity	0.7006	NPC162612
Intermediate Similarity	0.7006	NPC72158
Intermediate Similarity	0.7006	NPC105157
Intermediate Similarity	0.7006	NPC190043
Intermediate Similarity	0.7006	NPC30501
Intermediate Similarity	0.7006	NPC169250
Intermediate Similarity	0.7006	NPC98254
Intermediate Similarity	0.7006	NPC23126
Intermediate Similarity	0.7006	NPC266689
Intermediate Similarity	0.7006	NPC116513
Intermediate Similarity	0.7006	NPC103356
Intermediate Similarity	0.7006	NPC100067
Intermediate Similarity	0.7006	NPC53520
Intermediate Similarity	0.7	NPC142654
Intermediate Similarity	0.7	NPC48822
Intermediate Similarity	0.7	NPC58685
Remote Similarity	0.6994	NPC44960
Remote Similarity	0.6994	NPC474110
Remote Similarity	0.6994	NPC277559
Remote Similarity	0.6994	NPC471905
Remote Similarity	0.6993	NPC35856
Remote Similarity	0.6993	NPC115188

Drug Structure

NPD8438 OpenBabel08211713022D 56 61 0 0 1 0 0 0 0 0999 V2000 2.5981 -2.5000 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2945 2.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3727 4.6957 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 -1.1262 -1.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 -1.8693 -1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3341 -2.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 3.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 6.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 5.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 3.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 1.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 4.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 -2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0557 -5.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1032 -3.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 -4.6722 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 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6614 -0.0905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3601 -3.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7989 -4.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 1.5568 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5910 -3.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7808 3.5131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5191 -1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2636 -6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 5.8002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5729 4.4912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0377 2.8439 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0543 -3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9578 -5.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2622 -2.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2147 -6.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 -6.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2456 1.8658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6219 4.8002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7974 -4.1053 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9089 -5.9594 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2133 -2.1490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4226 -7.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 -0.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -0.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 -6.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 -7.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -7.9668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4212 -1.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0147 -8.3269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 31 2 3 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 27 1 0 0 0 0 20 30 1 0 0 0 0 21 28 2 0 0 0 0 21 33 1 0 0 0 0 22 29 2 0 0 0 0 22 34 1 0 0 0 0 23 28 1 0 0 0 0 23 38 2 0 0 0 0 24 29 1 0 0 0 0 24 39 2 0 0 0 0 26 35 1 0 0 0 0 27 10 1 6 0 0 0 28 31 1 0 0 0 0 29 31 1 0 0 0 0 30 44 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 33 40 2 0 0 0 0 33 42 1 0 0 0 0 34 41 2 0 0 0 0 34 43 1 0 0 0 0 35 45 1 1 0 0 0 36 45 1 0 0 0 0 37 44 1 0 0 0 0 38 40 1 0 0 0 0 38 46 1 0 0 0 0 39 41 1 0 0 0 0 39 47 1 0 0 0 0 40 48 1 0 0 0 0 41 49 1 0 0 0 0 42 50 2 0 0 0 0 42 51 1 0 0 0 0 43 52 2 0 0 0 0 43 53 1 0 0 0 0 44 4 1 6 0 0 0 45 5 1 6 0 0 0 49 54 1 0 0 0 0 51 55 1 0 0 0 0 53 56 1 0 0 0 0 M CHG 1 48 -1 M END $$$$

External Identifiers

TTD	DNC004107
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	54720240
ChEBI
CAS Number

Drug Properties

Molecular Weight	765.37
ALogP	2.7115
MLogP	5.53
XLogP	18.259
HDA	4
HBD	3
Rotatable Bonds	23
TPSA	117.89
RO5 Violation	2