NPASS drugs

Drug Information

Drug ID:	NPD3733
Drug Name:
Molecular Formula:	C19H40N4O4S
Canonical SMILES:	OCC[C@@H](C(=O)O)N=C([C@H]([C@H](CC)C)NC[C@H]([C@@H](CC)C)NC[C@H](CS)N)O
Standard InCHI:	InChI=1S/C19H40N4O4S/c1-5-12(3)16(21-9-14(20)11-28)10-22-17(13(4)6-2)18(25)23-15(7-8-24)19(26)27/h12-17,21-22,24,28H,5-11,20H2,1-4H3,(H,23,25)(H,26,27)/t12-,13+,14-,15+,16-,17+/m1/s1
Standard InCHIKey:	LMTIEVNRUFAFPM-VRXFMZDNSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3733

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	50
0.1-0.2	9960
0.2-0.3	15486
0.3-0.4	4252
0.4-0.5	793
0.5-0.6	271
0.6-0.7	76
0.7-0.8	2
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	0.7229	NPC315897
Intermediate Similarity	0.7073	NPC472579
Remote Similarity	0.6966	NPC314466
Remote Similarity	0.6889	NPC53858
Remote Similarity	0.6889	NPC84128
Remote Similarity	0.6867	NPC126779
Remote Similarity	0.6795	NPC317143
Remote Similarity	0.6795	NPC316826
Remote Similarity	0.679	NPC325597
Remote Similarity	0.679	NPC174304
Remote Similarity	0.6709	NPC329564
Remote Similarity	0.6709	NPC327170
Remote Similarity	0.6667	NPC289691
Remote Similarity	0.6629	NPC37681
Remote Similarity	0.6629	NPC191774
Remote Similarity	0.6582	NPC321468
Remote Similarity	0.6582	NPC327748
Remote Similarity	0.6552	NPC476248
Remote Similarity	0.6548	NPC470110
Remote Similarity	0.6548	NPC319046
Remote Similarity	0.6538	NPC318260
Remote Similarity	0.6484	NPC476243
Remote Similarity	0.6484	NPC476137
Remote Similarity	0.6484	NPC476156
Remote Similarity	0.6484	NPC476117
Remote Similarity	0.6458	NPC473495
Remote Similarity	0.6429	NPC470109
Remote Similarity	0.6413	NPC476302
Remote Similarity	0.6395	NPC478256
Remote Similarity	0.6392	NPC275715
Remote Similarity	0.6374	NPC31756
Remote Similarity	0.6364	NPC62263
Remote Similarity	0.6364	NPC471098
Remote Similarity	0.6364	NPC321118
Remote Similarity	0.6364	NPC173763
Remote Similarity	0.6364	NPC316889
Remote Similarity	0.6337	NPC117829
Remote Similarity	0.6329	NPC317147
Remote Similarity	0.6327	NPC474593
Remote Similarity	0.6327	NPC475801
Remote Similarity	0.631	NPC470108
Remote Similarity	0.6296	NPC321419
Remote Similarity	0.6275	NPC473597
Remote Similarity	0.6263	NPC474576
Remote Similarity	0.6262	NPC241394
Remote Similarity	0.625	NPC190385
Remote Similarity	0.625	NPC55274
Remote Similarity	0.622	NPC314510
Remote Similarity	0.6211	NPC472351
Remote Similarity	0.6207	NPC476291
Remote Similarity	0.6173	NPC320598
Remote Similarity	0.6173	NPC254541
Remote Similarity	0.6173	NPC321536
Remote Similarity	0.6168	NPC128303
Remote Similarity	0.6163	NPC250953
Remote Similarity	0.6163	NPC306696
Remote Similarity	0.6162	NPC477729
Remote Similarity	0.6154	NPC475440
Remote Similarity	0.6076	NPC327831
Remote Similarity	0.6071	NPC315744
Remote Similarity	0.6067	NPC141325
Remote Similarity	0.6064	NPC470783
Remote Similarity	0.6064	NPC475542
Remote Similarity	0.6049	NPC176164
Remote Similarity	0.6049	NPC189301
Remote Similarity	0.6047	NPC135539
Remote Similarity	0.6047	NPC221764
Remote Similarity	0.6047	NPC196359
Remote Similarity	0.6047	NPC78312
Remote Similarity	0.6044	NPC476130
Remote Similarity	0.6044	NPC476324
Remote Similarity	0.6034	NPC469899
Remote Similarity	0.6034	NPC477237
Remote Similarity	0.6023	NPC476285
Remote Similarity	0.6	NPC41429
Remote Similarity	0.6	NPC138435
Remote Similarity	0.6	NPC43219
Remote Similarity	0.6	NPC128559
Remote Similarity	0.5978	NPC472594
Remote Similarity	0.5977	NPC107224
Remote Similarity	0.5974	NPC319175
Remote Similarity	0.5963	NPC475637
Remote Similarity	0.5955	NPC328457
Remote Similarity	0.5952	NPC105297
Remote Similarity	0.5941	NPC477538
Remote Similarity	0.5938	NPC477730
Remote Similarity	0.5934	NPC327272
Remote Similarity	0.5934	NPC86064
Remote Similarity	0.5934	NPC472595
Remote Similarity	0.5932	NPC477238
Remote Similarity	0.5922	NPC280066
Remote Similarity	0.5918	NPC477539
Remote Similarity	0.5904	NPC143722
Remote Similarity	0.5895	NPC23984
Remote Similarity	0.5889	NPC185084
Remote Similarity	0.5876	NPC145748
Remote Similarity	0.5876	NPC155670
Remote Similarity	0.5876	NPC95478
Remote Similarity	0.5854	NPC472578
Remote Similarity	0.5851	NPC312315
Remote Similarity	0.5849	NPC475758
Remote Similarity	0.5849	NPC220234
Remote Similarity	0.5844	NPC328378
Remote Similarity	0.5833	NPC184473
Remote Similarity	0.5833	NPC471097
Remote Similarity	0.5833	NPC475149
Remote Similarity	0.5825	NPC301010
Remote Similarity	0.5824	NPC209156
Remote Similarity	0.5816	NPC227051
Remote Similarity	0.5814	NPC262615
Remote Similarity	0.5802	NPC38463
Remote Similarity	0.5802	NPC325985
Remote Similarity	0.5794	NPC475791
Remote Similarity	0.5794	NPC13175
Remote Similarity	0.5783	NPC476537
Remote Similarity	0.5783	NPC216415
Remote Similarity	0.5778	NPC196007
Remote Similarity	0.5778	NPC214532
Remote Similarity	0.5778	NPC76297
Remote Similarity	0.5776	NPC473819
Remote Similarity	0.5773	NPC235078
Remote Similarity	0.5769	NPC125736
Remote Similarity	0.5765	NPC327252
Remote Similarity	0.5745	NPC316242
Remote Similarity	0.5743	NPC193386
Remote Similarity	0.5732	NPC278209
Remote Similarity	0.573	NPC314273
Remote Similarity	0.573	NPC193280
Remote Similarity	0.5714	NPC153370
Remote Similarity	0.5714	NPC296143
Remote Similarity	0.5714	NPC15413
Remote Similarity	0.57	NPC477728
Remote Similarity	0.5696	NPC322946
Remote Similarity	0.569	NPC259586
Remote Similarity	0.5688	NPC301148
Remote Similarity	0.5688	NPC124554
Remote Similarity	0.5688	NPC5864
Remote Similarity	0.5684	NPC315131
Remote Similarity	0.5684	NPC478017
Remote Similarity	0.5684	NPC315535
Remote Similarity	0.5679	NPC322573
Remote Similarity	0.567	NPC6902
Remote Similarity	0.567	NPC246005
Remote Similarity	0.5652	NPC126186
Remote Similarity	0.5652	NPC256312
Remote Similarity	0.5652	NPC266888
Remote Similarity	0.5652	NPC161774
Remote Similarity	0.5641	NPC288109
Remote Similarity	0.5641	NPC174246
Remote Similarity	0.5641	NPC80350
Remote Similarity	0.5641	NPC470621
Remote Similarity	0.5641	NPC222481
Remote Similarity	0.5641	NPC84636
Remote Similarity	0.5641	NPC43204
Remote Similarity	0.5641	NPC226027
Remote Similarity	0.5625	NPC329495
Remote Similarity	0.5603	NPC471202
Remote Similarity	0.5603	NPC63191
Remote Similarity	0.56	NPC469363

Drug Structure

NPD3733 OpenBabel08211703112D 36 35 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 -3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 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 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.0000 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 1.7321 5.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 5.0000 0.0000 C 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 0.8660 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 5.0000 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 5 1 0 0 0 0 2 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 24 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 3 1 6 0 0 0 12 16 1 0 0 0 0 13 4 1 6 0 0 0 13 17 1 0 0 0 0 14 9 1 6 0 0 0 14 20 1 0 0 0 0 15 7 1 1 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 16 10 1 6 0 0 0 16 21 1 0 0 0 0 17 18 1 6 0 0 0 17 22 1 0 0 0 0 18 23 2 3 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004327
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56671725
ChEBI
CAS Number

Drug Properties

Molecular Weight	420.28
ALogP	-2.7246
MLogP	2.56
XLogP	-0.875
HDA	8
HBD	6
Rotatable Bonds	25
TPSA	179
RO5 Violation	2