NPASS drugs

Drug Information

Drug ID:	NPD6682
Drug Name:
Molecular Formula:	C26H40N4O9S
Canonical SMILES:	NCCCC[C@@H](C(=N[C@H](CC1(CCCC1)C(=N[C@H](C(=O)O)Cc1ccc(cc1)O)O)CC(=O)O)O)NS(=O)(=O)C
Standard InCHI:	InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)23(34)28-18(15-22(32)33)16-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,34)(H,29,37)(H,32,33)(H,35,36)/t18-,20-,21-/m0/s1
Standard InCHIKey:	DGTDHMSPXWLPNJ-JBACZVJFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6682

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	108
0.1-0.2	746
0.2-0.3	2699
0.3-0.4	9456
0.4-0.5	8983
0.5-0.6	8010
0.6-0.7	787
0.7-0.8	95
0.8-0.85	6
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	0.844	NPC326966
Intermediate Similarity	0.8429	NPC325651
Intermediate Similarity	0.8321	NPC27581
Intermediate Similarity	0.8169	NPC478147
Intermediate Similarity	0.8125	NPC244866
Intermediate Similarity	0.8102	NPC319950
Intermediate Similarity	0.7987	NPC91953
Intermediate Similarity	0.7972	NPC296712
Intermediate Similarity	0.7971	NPC283760
Intermediate Similarity	0.7919	NPC197921
Intermediate Similarity	0.7883	NPC188867
Intermediate Similarity	0.7883	NPC106551
Intermediate Similarity	0.7883	NPC281686
Intermediate Similarity	0.7867	NPC469360
Intermediate Similarity	0.7838	NPC6570
Intermediate Similarity	0.7801	NPC142577
Intermediate Similarity	0.7733	NPC48202
Intermediate Similarity	0.7714	NPC239697
Intermediate Similarity	0.7681	NPC317254
Intermediate Similarity	0.7676	NPC474862
Intermediate Similarity	0.7658	NPC473580
Intermediate Similarity	0.7655	NPC476353
Intermediate Similarity	0.7578	NPC475544
Intermediate Similarity	0.7578	NPC469243
Intermediate Similarity	0.7568	NPC45191
Intermediate Similarity	0.7562	NPC323336
Intermediate Similarity	0.7562	NPC326349
Intermediate Similarity	0.7518	NPC142638
Intermediate Similarity	0.7518	NPC317784
Intermediate Similarity	0.75	NPC61004
Intermediate Similarity	0.75	NPC304074
Intermediate Similarity	0.75	NPC290755
Intermediate Similarity	0.75	NPC471771
Intermediate Similarity	0.7483	NPC16031
Intermediate Similarity	0.7483	NPC161593
Intermediate Similarity	0.7483	NPC145888
Intermediate Similarity	0.7483	NPC326079
Intermediate Similarity	0.7483	NPC6913
Intermediate Similarity	0.7464	NPC474584
Intermediate Similarity	0.7455	NPC209463
Intermediate Similarity	0.7439	NPC63931
Intermediate Similarity	0.7439	NPC223207
Intermediate Similarity	0.7421	NPC56685
Intermediate Similarity	0.74	NPC88667
Intermediate Similarity	0.74	NPC328070
Intermediate Similarity	0.74	NPC470392
Intermediate Similarity	0.7386	NPC322526
Intermediate Similarity	0.7349	NPC328649
Intermediate Similarity	0.7325	NPC16188
Intermediate Similarity	0.732	NPC473055
Intermediate Similarity	0.732	NPC473052
Intermediate Similarity	0.7267	NPC153554
Intermediate Similarity	0.7266	NPC329011
Intermediate Similarity	0.7262	NPC198254
Intermediate Similarity	0.7262	NPC274198
Intermediate Similarity	0.7262	NPC276506
Intermediate Similarity	0.7255	NPC64205
Intermediate Similarity	0.725	NPC233702
Intermediate Similarity	0.7246	NPC258056
Intermediate Similarity	0.7239	NPC56635
Intermediate Similarity	0.7234	NPC118202
Intermediate Similarity	0.7212	NPC241794
Intermediate Similarity	0.7205	NPC202198
Intermediate Similarity	0.7203	NPC311737
Intermediate Similarity	0.7203	NPC38458
Intermediate Similarity	0.7194	NPC474149
Intermediate Similarity	0.7193	NPC196243
Intermediate Similarity	0.7183	NPC197470
Intermediate Similarity	0.7181	NPC321561
Intermediate Similarity	0.7163	NPC309808
Intermediate Similarity	0.7161	NPC471201
Intermediate Similarity	0.716	NPC475204
Intermediate Similarity	0.716	NPC475123
Intermediate Similarity	0.716	NPC46009
Intermediate Similarity	0.7153	NPC231705
Intermediate Similarity	0.7152	NPC81026
Intermediate Similarity	0.7133	NPC82963
Intermediate Similarity	0.7126	NPC477637
Intermediate Similarity	0.7125	NPC132771
Intermediate Similarity	0.7124	NPC267237
Intermediate Similarity	0.7123	NPC56634
Intermediate Similarity	0.7118	NPC89831
Intermediate Similarity	0.7117	NPC244509
Intermediate Similarity	0.7105	NPC48909
Intermediate Similarity	0.7101	NPC142297
Intermediate Similarity	0.7101	NPC129486
Intermediate Similarity	0.7097	NPC242159
Intermediate Similarity	0.7097	NPC313694
Intermediate Similarity	0.7089	NPC266741
Intermediate Similarity	0.7076	NPC306804
Intermediate Similarity	0.7071	NPC319579
Intermediate Similarity	0.7047	NPC47667
Intermediate Similarity	0.7035	NPC476227
Intermediate Similarity	0.7035	NPC471165
Intermediate Similarity	0.7034	NPC314992
Intermediate Similarity	0.703	NPC212699
Intermediate Similarity	0.703	NPC207675
Intermediate Similarity	0.7029	NPC327481
Intermediate Similarity	0.7027	NPC35996
Intermediate Similarity	0.7025	NPC66518
Intermediate Similarity	0.7006	NPC476989
Remote Similarity	0.6994	NPC262166
Remote Similarity	0.6994	NPC261934
Remote Similarity	0.6994	NPC5194
Remote Similarity	0.6988	NPC244336
Remote Similarity	0.6977	NPC137627
Remote Similarity	0.6977	NPC475532
Remote Similarity	0.6975	NPC473491
Remote Similarity	0.6975	NPC324081
Remote Similarity	0.6966	NPC254088
Remote Similarity	0.6962	NPC168861
Remote Similarity	0.6959	NPC40234
Remote Similarity	0.6959	NPC473693
Remote Similarity	0.6959	NPC471568
Remote Similarity	0.6951	NPC476742
Remote Similarity	0.6951	NPC39431
Remote Similarity	0.6944	NPC240130
Remote Similarity	0.6944	NPC61332
Remote Similarity	0.6943	NPC214988
Remote Similarity	0.6936	NPC26108
Remote Similarity	0.6936	NPC165285
Remote Similarity	0.6934	NPC164859
Remote Similarity	0.6934	NPC178902
Remote Similarity	0.6933	NPC4974
Remote Similarity	0.6923	NPC109580
Remote Similarity	0.6914	NPC194671
Remote Similarity	0.6914	NPC269750
Remote Similarity	0.691	NPC299806
Remote Similarity	0.6909	NPC476268
Remote Similarity	0.6909	NPC476741
Remote Similarity	0.6901	NPC163674
Remote Similarity	0.6901	NPC186617
Remote Similarity	0.6901	NPC280022
Remote Similarity	0.6901	NPC315388
Remote Similarity	0.6899	NPC241086
Remote Similarity	0.6899	NPC328137
Remote Similarity	0.6899	NPC318028
Remote Similarity	0.6899	NPC282087
Remote Similarity	0.6899	NPC317741
Remote Similarity	0.6899	NPC318984
Remote Similarity	0.6899	NPC259800
Remote Similarity	0.6897	NPC50016
Remote Similarity	0.6897	NPC2265
Remote Similarity	0.6894	NPC119569
Remote Similarity	0.6885	NPC477632
Remote Similarity	0.6885	NPC477638
Remote Similarity	0.6883	NPC257390
Remote Similarity	0.6879	NPC273755
Remote Similarity	0.6879	NPC248670
Remote Similarity	0.6871	NPC476743
Remote Similarity	0.6863	NPC271808
Remote Similarity	0.6851	NPC477636
Remote Similarity	0.6849	NPC169328
Remote Similarity	0.6848	NPC477639
Remote Similarity	0.6842	NPC473502
Remote Similarity	0.6842	NPC107938
Remote Similarity	0.6842	NPC294516
Remote Similarity	0.6839	NPC155506
Remote Similarity	0.6839	NPC159767
Remote Similarity	0.6839	NPC279871
Remote Similarity	0.6839	NPC17698
Remote Similarity	0.6836	NPC473404
Remote Similarity	0.6833	NPC94862
Remote Similarity	0.6832	NPC473804
Remote Similarity	0.6831	NPC302715
Remote Similarity	0.6829	NPC476744
Remote Similarity	0.6824	NPC190663
Remote Similarity	0.6824	NPC478014
Remote Similarity	0.6824	NPC478016
Remote Similarity	0.6824	NPC478015
Remote Similarity	0.6821	NPC328494
Remote Similarity	0.6813	NPC326241
Remote Similarity	0.6813	NPC13696
Remote Similarity	0.6809	NPC31274
Remote Similarity	0.6809	NPC24101
Remote Similarity	0.6809	NPC96224
Remote Similarity	0.6803	NPC310467
Remote Similarity	0.6796	NPC102959
Remote Similarity	0.6792	NPC197239
Remote Similarity	0.6792	NPC326860
Remote Similarity	0.6786	NPC319320
Remote Similarity	0.6786	NPC287757
Remote Similarity	0.6783	NPC227553
Remote Similarity	0.6776	NPC477631
Remote Similarity	0.6776	NPC477937
Remote Similarity	0.6774	NPC275538
Remote Similarity	0.6758	NPC60516
Remote Similarity	0.6757	NPC268572
Remote Similarity	0.6752	NPC470441
Remote Similarity	0.6748	NPC17760
Remote Similarity	0.6744	NPC141957
Remote Similarity	0.6743	NPC473354
Remote Similarity	0.6743	NPC158277
Remote Similarity	0.6742	NPC476321
Remote Similarity	0.674	NPC4910
Remote Similarity	0.6739	NPC328763
Remote Similarity	0.6733	NPC160493
Remote Similarity	0.6731	NPC474753
Remote Similarity	0.6726	NPC93343
Remote Similarity	0.6725	NPC472923

Drug Structure

NPD6682 OpenBabel08211710072D 48 49 0 0 1 0 0 0 0 0999 V2000 1.0000 -0.0000 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 2.7295 5.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0224 4.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 7.7019 5.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0464 4.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6819 5.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0265 4.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6205 4.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 3.8436 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 6.4041 4.5968 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 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3841 4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3442 5.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7418 5.3461 0.0000 C 0 0 1 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 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0596 6.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 4.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7618 5.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3242 5.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0396 6.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3973 7.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1064 3.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 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 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9865 4.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7150 7.9917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7887 2.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 19 2 0 0 0 0 10 19 1 0 0 0 0 11 26 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 18 15 1 6 0 0 0 18 28 1 0 0 0 0 19 31 1 0 0 0 0 20 6 1 6 0 0 0 20 23 1 0 0 0 0 20 30 1 0 0 0 0 21 14 1 6 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 22 32 2 0 0 0 0 22 33 1 0 0 0 0 23 28 2 3 0 0 0 23 34 1 0 0 0 0 24 35 2 0 0 0 0 24 36 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 3 0 0 0 25 37 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 30 40 1 0 0 0 0 30 43 1 0 0 0 0 31 44 1 0 0 0 0 33 45 1 0 0 0 0 34 46 1 0 0 0 0 36 47 1 0 0 0 0 37 48 1 0 0 0 0 38 40 2 0 0 0 0 39 40 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001270
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	131131
ChEBI
CAS Number

Drug Properties

Molecular Weight	584.25
ALogP	-4.6777
MLogP	2.78
XLogP	-0.799
HDA	12
HBD	7
Rotatable Bonds	24
TPSA	240.58
RO5 Violation	3