NPASS drugs

Drug Information

Drug ID:	NPD6936
Drug Name:
Molecular Formula:	C27H45N3O6
Canonical SMILES:	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1OC([C@@H]([C@H]1O)O)n1ccc(=N)nc1O
Standard InCHI:	InChI=1S/C27H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)35-20-21-24(32)25(33)26(36-21)30-19-18-22(28)29-27(30)34/h9-10,18-19,21,24-26,32-33H,2-8,11-17,20H2,1H3,(H2,28,29,34)/b10-9+/t21-,24+,25-,26?/m1/s1
Standard InCHIKey:	FLFGNMFWNBOBGE-VNIRHBCDSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6936

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	59
0.1-0.2	434
0.2-0.3	6727
0.3-0.4	15728
0.4-0.5	7035
0.5-0.6	853
0.6-0.7	41
0.7-0.8	13
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	0.7481	NPC318142
Intermediate Similarity	0.7477	NPC62927
Intermediate Similarity	0.7477	NPC190334
Intermediate Similarity	0.7196	NPC229249
Intermediate Similarity	0.7117	NPC39290
Intermediate Similarity	0.7117	NPC159369
Intermediate Similarity	0.7091	NPC328806
Intermediate Similarity	0.7069	NPC328914
Intermediate Similarity	0.7043	NPC328779
Intermediate Similarity	0.704	NPC313813
Intermediate Similarity	0.7018	NPC226769
Intermediate Similarity	0.7018	NPC280946
Intermediate Similarity	0.7018	NPC6166
Remote Similarity	0.6957	NPC120887
Remote Similarity	0.6957	NPC90240
Remote Similarity	0.6899	NPC245534
Remote Similarity	0.6783	NPC329384
Remote Similarity	0.6667	NPC313962
Remote Similarity	0.6535	NPC478024
Remote Similarity	0.6504	NPC74035
Remote Similarity	0.6452	NPC475918
Remote Similarity	0.6444	NPC315058
Remote Similarity	0.6438	NPC477519
Remote Similarity	0.6418	NPC471255
Remote Similarity	0.6343	NPC471262
Remote Similarity	0.6343	NPC273185
Remote Similarity	0.6331	NPC261730
Remote Similarity	0.6316	NPC89051
Remote Similarity	0.6316	NPC43246
Remote Similarity	0.6283	NPC178758
Remote Similarity	0.6283	NPC196102
Remote Similarity	0.6273	NPC474833
Remote Similarity	0.622	NPC70235
Remote Similarity	0.6204	NPC471263
Remote Similarity	0.619	NPC142761
Remote Similarity	0.6154	NPC315063
Remote Similarity	0.6154	NPC171116
Remote Similarity	0.609	NPC322372
Remote Similarity	0.609	NPC327517
Remote Similarity	0.609	NPC317377
Remote Similarity	0.609	NPC319334
Remote Similarity	0.609	NPC321485
Remote Similarity	0.6077	NPC476875
Remote Similarity	0.6063	NPC154601
Remote Similarity	0.6061	NPC471645
Remote Similarity	0.6058	NPC325750
Remote Similarity	0.6053	NPC106780
Remote Similarity	0.6042	NPC477400
Remote Similarity	0.6032	NPC215988
Remote Similarity	0.6031	NPC261750
Remote Similarity	0.6031	NPC1111
Remote Similarity	0.6016	NPC467022
Remote Similarity	0.6014	NPC284651
Remote Similarity	0.6014	NPC36254
Remote Similarity	0.5983	NPC163352
Remote Similarity	0.5983	NPC210456
Remote Similarity	0.5972	NPC471256
Remote Similarity	0.5963	NPC315806
Remote Similarity	0.5956	NPC314482
Remote Similarity	0.595	NPC17892
Remote Similarity	0.595	NPC36985
Remote Similarity	0.594	NPC469423
Remote Similarity	0.5935	NPC175614
Remote Similarity	0.5924	NPC316244
Remote Similarity	0.592	NPC233932
Remote Similarity	0.5909	NPC60432
Remote Similarity	0.5906	NPC471260
Remote Similarity	0.5902	NPC73765
Remote Similarity	0.5902	NPC283698
Remote Similarity	0.5878	NPC251122
Remote Similarity	0.5868	NPC475603
Remote Similarity	0.5868	NPC61894
Remote Similarity	0.586	NPC477398
Remote Similarity	0.5846	NPC149843
Remote Similarity	0.5846	NPC155087
Remote Similarity	0.5839	NPC477399
Remote Similarity	0.5839	NPC477401
Remote Similarity	0.5833	NPC314361
Remote Similarity	0.5827	NPC471258
Remote Similarity	0.5814	NPC271269
Remote Similarity	0.5809	NPC235625
Remote Similarity	0.58	NPC475266
Remote Similarity	0.58	NPC475278
Remote Similarity	0.58	NPC71866
Remote Similarity	0.58	NPC247776
Remote Similarity	0.58	NPC309450
Remote Similarity	0.58	NPC304299
Remote Similarity	0.5797	NPC315188
Remote Similarity	0.5794	NPC22101
Remote Similarity	0.5794	NPC127091
Remote Similarity	0.5794	NPC148192
Remote Similarity	0.5794	NPC104537
Remote Similarity	0.5794	NPC330426
Remote Similarity	0.5794	NPC271921
Remote Similarity	0.5789	NPC469747
Remote Similarity	0.5789	NPC263574
Remote Similarity	0.5781	NPC476877
Remote Similarity	0.5778	NPC30196
Remote Similarity	0.5776	NPC474312
Remote Similarity	0.5766	NPC471261
Remote Similarity	0.5741	NPC48218
Remote Similarity	0.5741	NPC324981
Remote Similarity	0.5741	NPC473559
Remote Similarity	0.5741	NPC141481
Remote Similarity	0.5735	NPC6531
Remote Similarity	0.5735	NPC475642
Remote Similarity	0.5734	NPC469387
Remote Similarity	0.5726	NPC71339
Remote Similarity	0.5726	NPC112842
Remote Similarity	0.5714	NPC217095
Remote Similarity	0.5714	NPC258824
Remote Similarity	0.5714	NPC264417
Remote Similarity	0.5714	NPC3094
Remote Similarity	0.5704	NPC259586
Remote Similarity	0.5702	NPC324390
Remote Similarity	0.5692	NPC471259
Remote Similarity	0.5692	NPC476876
Remote Similarity	0.5692	NPC472615
Remote Similarity	0.5692	NPC329277
Remote Similarity	0.5692	NPC201128
Remote Similarity	0.569	NPC21693
Remote Similarity	0.569	NPC236649
Remote Similarity	0.5682	NPC298484
Remote Similarity	0.5682	NPC473578
Remote Similarity	0.5682	NPC133729
Remote Similarity	0.568	NPC476449
Remote Similarity	0.5674	NPC470654
Remote Similarity	0.5674	NPC470653
Remote Similarity	0.5674	NPC470650
Remote Similarity	0.5669	NPC315809
Remote Similarity	0.5669	NPC314050
Remote Similarity	0.5664	NPC477793
Remote Similarity	0.5664	NPC329919
Remote Similarity	0.5662	NPC470621
Remote Similarity	0.5662	NPC222481
Remote Similarity	0.5659	NPC469895
Remote Similarity	0.5656	NPC320249
Remote Similarity	0.5656	NPC322594
Remote Similarity	0.5649	NPC251330
Remote Similarity	0.5648	NPC473829
Remote Similarity	0.5648	NPC475443
Remote Similarity	0.5636	NPC476660
Remote Similarity	0.5635	NPC476344
Remote Similarity	0.563	NPC83839
Remote Similarity	0.562	NPC209734
Remote Similarity	0.5615	NPC14537
Remote Similarity	0.5614	NPC325936
Remote Similarity	0.5606	NPC475150
Remote Similarity	0.5603	NPC314629
Remote Similarity	0.5603	NPC19497
Remote Similarity	0.56	NPC150041

Drug Structure

NPD6936 OpenBabel08211710072D 40 41 0 0 1 0 0 0 0 0999 V2000 -2.2205 -15.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 -14.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4016 -13.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9948 -13.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 -12.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 -11.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -10.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3569 -9.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9447 -8.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 -7.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 -7.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 -6.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3068 -5.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 -4.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 -3.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 -2.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 -1.9042 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 -3.4432 0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 0.8364 0.0000 C 0 0 2 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 -3.2622 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 1.7024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 3 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 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 -0.8862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 2.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -0.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 2.7205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7236 1.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 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 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 30 1 0 0 0 0 20 35 1 0 0 0 0 21 20 1 6 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 31 2 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 32 1 6 0 0 0 25 26 1 0 0 0 0 25 33 1 1 0 0 0 26 30 1 0 0 0 0 26 36 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 27 34 1 0 0 0 0 28 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002758
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44149649
ChEBI
CAS Number

Drug Properties

Molecular Weight	507.33
ALogP	-4.122
MLogP	3.44
XLogP	7.977
HDA	9
HBD	4
Rotatable Bonds	23
TPSA	135.67
RO5 Violation	2