NPASS drugs

Drug Information

Drug ID:	NPD5796
Drug Name:
Molecular Formula:	C23H45N5O14
Canonical SMILES:	OC[C@H]1OC([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H](C1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)N
Standard InCHI:	InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18?,19-,20-,21-,22-,23?/m1/s1
Standard InCHIKey:	UOZODPSAJZTQNH-QGSSWKKLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5796

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	109
0.1-0.2	5026
0.2-0.3	17125
0.3-0.4	6625
0.4-0.5	1659
0.5-0.6	278
0.6-0.7	33
0.7-0.8	18
0.8-0.85	2
0.85-0.9	2
0.9-0.95	3
0.95-1	10

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
High Similarity	1.0	NPC195969
High Similarity	1.0	NPC176381
High Similarity	0.9759	NPC214376
High Similarity	0.9759	NPC314408
High Similarity	0.9759	NPC123746
High Similarity	0.9759	NPC477060
High Similarity	0.9759	NPC43850
High Similarity	0.9759	NPC314007
High Similarity	0.9651	NPC315334
High Similarity	0.9639	NPC313552
High Similarity	0.9157	NPC263058
High Similarity	0.9036	NPC315969
High Similarity	0.9	NPC330590
High Similarity	0.8617	NPC315036
High Similarity	0.8571	NPC318258
Intermediate Similarity	0.8421	NPC471628
Intermediate Similarity	0.8421	NPC56298
Intermediate Similarity	0.7864	NPC57436
Intermediate Similarity	0.7864	NPC121479
Intermediate Similarity	0.7717	NPC306838
Intermediate Similarity	0.7624	NPC221148
Intermediate Similarity	0.7447	NPC470282
Intermediate Similarity	0.7416	NPC316807
Intermediate Similarity	0.7349	NPC322801
Intermediate Similarity	0.7349	NPC129100
Intermediate Similarity	0.7349	NPC291650
Intermediate Similarity	0.7333	NPC70574
Intermediate Similarity	0.7333	NPC100204
Intermediate Similarity	0.7333	NPC83248
Intermediate Similarity	0.7315	NPC241597
Intermediate Similarity	0.7283	NPC165119
Intermediate Similarity	0.7222	NPC98750
Intermediate Similarity	0.7174	NPC271772
Intermediate Similarity	0.7174	NPC36927
Intermediate Similarity	0.7105	NPC94319
Remote Similarity	0.697	NPC328646
Remote Similarity	0.6882	NPC471420
Remote Similarity	0.6771	NPC192025
Remote Similarity	0.6771	NPC125253
Remote Similarity	0.6771	NPC253975
Remote Similarity	0.6701	NPC83839
Remote Similarity	0.6667	NPC150557
Remote Similarity	0.6667	NPC470284
Remote Similarity	0.6606	NPC317534
Remote Similarity	0.6517	NPC327486
Remote Similarity	0.6517	NPC223174
Remote Similarity	0.6517	NPC327753
Remote Similarity	0.6346	NPC470283
Remote Similarity	0.6311	NPC208537
Remote Similarity	0.6311	NPC270005
Remote Similarity	0.631	NPC34877
Remote Similarity	0.631	NPC290179
Remote Similarity	0.6293	NPC313813
Remote Similarity	0.625	NPC20035
Remote Similarity	0.6211	NPC314772
Remote Similarity	0.6211	NPC314968
Remote Similarity	0.6161	NPC59589
Remote Similarity	0.6147	NPC188453
Remote Similarity	0.6147	NPC42320
Remote Similarity	0.6118	NPC317023
Remote Similarity	0.61	NPC476523
Remote Similarity	0.6092	NPC17455
Remote Similarity	0.6036	NPC314413
Remote Similarity	0.6036	NPC314398
Remote Similarity	0.6036	NPC239705
Remote Similarity	0.6022	NPC474468
Remote Similarity	0.6	NPC244539
Remote Similarity	0.6	NPC472025
Remote Similarity	0.5982	NPC62845
Remote Similarity	0.5982	NPC166242
Remote Similarity	0.5982	NPC322449
Remote Similarity	0.5982	NPC189854
Remote Similarity	0.5982	NPC92874
Remote Similarity	0.5938	NPC313762
Remote Similarity	0.5929	NPC10897
Remote Similarity	0.5929	NPC325900
Remote Similarity	0.5904	NPC67660
Remote Similarity	0.5904	NPC130683
Remote Similarity	0.5904	NPC145112
Remote Similarity	0.5904	NPC157514
Remote Similarity	0.5904	NPC323361
Remote Similarity	0.5904	NPC269166
Remote Similarity	0.5904	NPC242073
Remote Similarity	0.5904	NPC246558
Remote Similarity	0.5904	NPC107914
Remote Similarity	0.5904	NPC58629
Remote Similarity	0.5904	NPC165198
Remote Similarity	0.5904	NPC89145
Remote Similarity	0.5897	NPC314306
Remote Similarity	0.5887	NPC68327
Remote Similarity	0.5833	NPC303727
Remote Similarity	0.5795	NPC472026
Remote Similarity	0.5795	NPC477755
Remote Similarity	0.5795	NPC477757
Remote Similarity	0.5795	NPC477763
Remote Similarity	0.5795	NPC477750
Remote Similarity	0.5795	NPC477762
Remote Similarity	0.5795	NPC477753
Remote Similarity	0.5778	NPC6848
Remote Similarity	0.5745	NPC476694
Remote Similarity	0.5745	NPC28959
Remote Similarity	0.5745	NPC476695
Remote Similarity	0.5745	NPC137554
Remote Similarity	0.5745	NPC255535
Remote Similarity	0.5745	NPC299603
Remote Similarity	0.5745	NPC476696
Remote Similarity	0.5745	NPC285014
Remote Similarity	0.5726	NPC139857
Remote Similarity	0.5714	NPC315980
Remote Similarity	0.5701	NPC61894
Remote Similarity	0.5701	NPC475603
Remote Similarity	0.5663	NPC326533
Remote Similarity	0.5652	NPC475918
Remote Similarity	0.5638	NPC475694
Remote Similarity	0.5638	NPC473710
Remote Similarity	0.5635	NPC75839
Remote Similarity	0.5632	NPC219040

Drug Structure

NPD5796 OpenBabel08211708292D 60 63 0 0 1 0 0 0 0 0999 V2000 5.1617 1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6820 1.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 -0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 2.3691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1617 0.8926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1034 1.8927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7518 -1.0762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6587 0.7315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9462 3.4855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4568 -2.0606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4568 1.8769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5038 2.7920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7518 -2.0606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9252 3.5884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6043 -2.5527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7964 1.3794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3092 0.4004 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1665 1.5840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4568 0.8926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5459 2.5862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4568 -1.0762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8993 0.4004 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.6610 1.1992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 3.3535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 0.4004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 4.2818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 -2.5527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -1.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 -0.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 2.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 2.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 -2.5527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 4.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -3.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5279 2.0380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1245 1.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -0.5840 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 4.3092 -0.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 2.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7518 -0.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0614 2.0985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2396 0.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 3.8457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1617 3.8457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 0.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 -0.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3886 4.1789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 5.1811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1617 -2.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 -3.5371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -2.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4594 -1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 3.3535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8832 3.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 -3.5371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 5.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 -4.0293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 24 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 6 0 0 0 6 18 1 0 0 0 0 6 26 1 6 0 0 0 7 2 1 1 0 0 0 7 13 1 0 0 0 0 7 37 1 0 0 0 0 8 3 1 1 0 0 0 8 14 1 0 0 0 0 8 38 1 0 0 0 0 9 4 1 6 0 0 0 9 19 1 0 0 0 0 9 39 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 10 27 1 1 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 11 28 1 6 0 0 0 12 20 1 0 0 0 0 12 31 1 1 0 0 0 13 15 1 0 0 0 0 13 32 1 1 0 0 0 14 16 1 0 0 0 0 14 33 1 6 0 0 0 15 34 1 6 0 0 0 16 35 1 1 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 36 1 1 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 1 0 0 0 20 42 1 6 0 0 0 21 37 1 0 0 0 0 21 41 1 1 0 0 0 22 38 1 0 0 0 0 22 40 1 6 0 0 0 23 39 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007686
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56842139
ChEBI
CAS Number

Drug Properties

Molecular Weight	615.30
ALogP	-9.0195
MLogP	1.9
XLogP	-6.847
HDA	19
HBD	13
Rotatable Bonds	22
TPSA	347.32
RO5 Violation	2