NPASS drugs

Drug Information

Drug ID:	NPD4829
Drug Name:	thymocartin
Molecular Formula:	C21H40N8O7
Canonical SMILES:	NCCCC[C@@H](C(=N[C@H](C(=N[C@H](C(=O)O)C(C)C)O)CC(=O)O)O)N=C([C@@H](CCCNC(=N)N)N)O
Standard InCHI:	InChI=1S/C21H40N8O7/c1-11(2)16(20(35)36)29-19(34)14(10-15(30)31)28-18(33)13(7-3-4-8-22)27-17(32)12(23)6-5-9-26-21(24)25/h11-14,16H,3-10,22-23H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)(H,30,31)(H,35,36)(H4,24,25,26)/t12-,13+,14+,16+/m1/s1
Standard InCHIKey:	COIXXKVZEXZCLU-HOSILWTGSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4829

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	66
0.1-0.2	11053
0.2-0.3	15649
0.3-0.4	3129
0.4-0.5	689
0.5-0.6	246
0.6-0.7	49
0.7-0.8	8
0.8-0.85	1
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	0.8077	NPC328457
Intermediate Similarity	0.7711	NPC191774
Intermediate Similarity	0.7375	NPC133183
Intermediate Similarity	0.7308	NPC278881
Intermediate Similarity	0.7179	NPC103130
Intermediate Similarity	0.7179	NPC226453
Intermediate Similarity	0.7045	NPC314466
Intermediate Similarity	0.7037	NPC470110
Intermediate Similarity	0.7	NPC327985
Remote Similarity	0.6914	NPC470109
Remote Similarity	0.679	NPC470108
Remote Similarity	0.6709	NPC118429
Remote Similarity	0.6706	NPC315897
Remote Similarity	0.6667	NPC321468
Remote Similarity	0.6667	NPC316826
Remote Similarity	0.6667	NPC254541
Remote Similarity	0.6667	NPC317143
Remote Similarity	0.6667	NPC327748
Remote Similarity	0.6667	NPC320598
Remote Similarity	0.6606	NPC259586
Remote Similarity	0.6582	NPC329564
Remote Similarity	0.6582	NPC327170
Remote Similarity	0.6548	NPC472579
Remote Similarity	0.6545	NPC470621
Remote Similarity	0.6545	NPC222481
Remote Similarity	0.6538	NPC189301
Remote Similarity	0.6538	NPC176164
Remote Similarity	0.65	NPC322206
Remote Similarity	0.6447	NPC321118
Remote Similarity	0.6447	NPC316889
Remote Similarity	0.641	NPC318260
Remote Similarity	0.641	NPC317147
Remote Similarity	0.6364	NPC327831
Remote Similarity	0.6354	NPC304454
Remote Similarity	0.6341	NPC315744
Remote Similarity	0.6333	NPC37681
Remote Similarity	0.6279	NPC478256
Remote Similarity	0.625	NPC321536
Remote Similarity	0.6237	NPC84128
Remote Similarity	0.6237	NPC53858
Remote Similarity	0.6203	NPC278209
Remote Similarity	0.6122	NPC320057
Remote Similarity	0.6122	NPC275715
Remote Similarity	0.6105	NPC145748
Remote Similarity	0.6105	NPC95478
Remote Similarity	0.6105	NPC155670
Remote Similarity	0.6098	NPC314510
Remote Similarity	0.6067	NPC476248
Remote Similarity	0.6061	NPC304455
Remote Similarity	0.6061	NPC477729
Remote Similarity	0.6049	NPC476537
Remote Similarity	0.6049	NPC216415
Remote Similarity	0.6047	NPC306696
Remote Similarity	0.6047	NPC250953
Remote Similarity	0.6042	NPC227051
Remote Similarity	0.604	NPC216278
Remote Similarity	0.6024	NPC327252
Remote Similarity	0.6	NPC325534
Remote Similarity	0.5977	NPC126779
Remote Similarity	0.5976	NPC143722
Remote Similarity	0.5962	NPC472736
Remote Similarity	0.5955	NPC55274
Remote Similarity	0.5952	NPC57420
Remote Similarity	0.5949	NPC10915
Remote Similarity	0.5921	NPC328378
Remote Similarity	0.59	NPC475801
Remote Similarity	0.59	NPC474593
Remote Similarity	0.5897	NPC245768
Remote Similarity	0.5889	NPC43219
Remote Similarity	0.5875	NPC325985
Remote Similarity	0.5875	NPC38463
Remote Similarity	0.5862	NPC81647
Remote Similarity	0.5842	NPC474576
Remote Similarity	0.5833	NPC477730
Remote Similarity	0.5833	NPC105297
Remote Similarity	0.5824	NPC86064
Remote Similarity	0.5789	NPC153370
Remote Similarity	0.5784	NPC173763
Remote Similarity	0.5784	NPC471098
Remote Similarity	0.5784	NPC62263
Remote Similarity	0.578	NPC92874
Remote Similarity	0.578	NPC62845
Remote Similarity	0.578	NPC166242
Remote Similarity	0.578	NPC128303
Remote Similarity	0.578	NPC322449
Remote Similarity	0.578	NPC189854
Remote Similarity	0.5769	NPC322946
Remote Similarity	0.5765	NPC313420
Remote Similarity	0.5755	NPC475440
Remote Similarity	0.575	NPC322573
Remote Similarity	0.5745	NPC31756
Remote Similarity	0.5741	NPC471258
Remote Similarity	0.5727	NPC241394
Remote Similarity	0.5727	NPC10897
Remote Similarity	0.5727	NPC325900
Remote Similarity	0.5714	NPC471257
Remote Similarity	0.5714	NPC3604
Remote Similarity	0.5714	NPC80350
Remote Similarity	0.5698	NPC325597
Remote Similarity	0.5698	NPC128559
Remote Similarity	0.5698	NPC174304
Remote Similarity	0.5698	NPC262615
Remote Similarity	0.5688	NPC239705
Remote Similarity	0.5688	NPC314398
Remote Similarity	0.5688	NPC314413
Remote Similarity	0.5684	NPC476137
Remote Similarity	0.5684	NPC476117
Remote Similarity	0.5684	NPC476156
Remote Similarity	0.5684	NPC476243
Remote Similarity	0.5682	NPC319046
Remote Similarity	0.5652	NPC327272
Remote Similarity	0.5638	NPC316242
Remote Similarity	0.5625	NPC322091
Remote Similarity	0.5625	NPC476302
Remote Similarity	0.5625	NPC60672
Remote Similarity	0.5619	NPC117829
Remote Similarity	0.5618	NPC15864
Remote Similarity	0.5614	NPC147238
Remote Similarity	0.5612	NPC472351
Remote Similarity	0.5604	NPC141325
Remote Similarity	0.56	NPC477728

Drug Structure

NPD4829 OpenBabel08211705272D 49 48 0 0 1 0 0 0 0 0999 V2000 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 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 7.7942 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 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 3.4641 -2.0000 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 11.2583 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 N 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 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 8 22 1 0 0 0 0 9 26 1 0 0 0 0 10 15 1 0 0 0 0 12 6 1 6 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 7 1 1 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 14 10 1 6 0 0 0 14 19 1 0 0 0 0 14 28 1 0 0 0 0 15 30 2 0 0 0 0 15 31 1 0 0 0 0 16 11 1 1 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 27 2 3 0 0 0 17 32 1 0 0 0 0 18 28 2 3 0 0 0 18 33 1 0 0 0 0 19 29 2 3 0 0 0 19 34 1 0 0 0 0 20 35 2 0 0 0 0 20 36 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 31 45 1 0 0 0 0 32 46 1 0 0 0 0 33 47 1 0 0 0 0 34 48 1 0 0 0 0 36 49 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001861
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	516.30
ALogP	-4.1312
MLogP	2.12
XLogP	-3.643
HDA	15
HBD	10
Rotatable Bonds	29
TPSA	286.31
RO5 Violation	3