NPASS drugs

Drug Information

Drug ID:	NPD4241
Drug Name:	NOV-205
Molecular Formula:	C20H32N6O12S2
Canonical SMILES:	OC(=O)CN=C([C@@H](N=C(CC[C@@H](C(=O)O)N)[O-])CSSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)O
Standard InCHI:	InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-1/t9-,10-,11-,12-/m0/s1
Standard InCHIKey:	YPZRWBKMTBYPTK-BJDJZHNGSA-M
Max Developmental Stage:	Registered
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4241

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	115
0.1-0.2	15400
0.2-0.3	12816
0.3-0.4	1932
0.4-0.5	369
0.5-0.6	175
0.6-0.7	54
0.7-0.8	21
0.8-0.85	2
0.85-0.9	1
0.9-0.95	4
0.95-1	1

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	0.9841	NPC126779
High Similarity	0.9206	NPC174304
High Similarity	0.9206	NPC325597
High Similarity	0.9077	NPC319046
High Similarity	0.9048	NPC289691
High Similarity	0.871	NPC321536
Intermediate Similarity	0.8281	NPC143722
Intermediate Similarity	0.8226	NPC325985
Intermediate Similarity	0.7937	NPC38463
Intermediate Similarity	0.7778	NPC322573
Intermediate Similarity	0.7742	NPC197087
Intermediate Similarity	0.7742	NPC190184
Intermediate Similarity	0.7727	NPC321419
Intermediate Similarity	0.7576	NPC320598
Intermediate Similarity	0.7534	NPC315897
Intermediate Similarity	0.7419	NPC125736
Intermediate Similarity	0.7313	NPC327748
Intermediate Similarity	0.7313	NPC316826
Intermediate Similarity	0.7313	NPC254541
Intermediate Similarity	0.7313	NPC321468
Intermediate Similarity	0.7313	NPC317143
Intermediate Similarity	0.7246	NPC327252
Intermediate Similarity	0.7206	NPC329564
Intermediate Similarity	0.7206	NPC327170
Intermediate Similarity	0.7164	NPC176164
Intermediate Similarity	0.7164	NPC189301
Intermediate Similarity	0.7143	NPC319175
Intermediate Similarity	0.7015	NPC318260
Intermediate Similarity	0.7015	NPC317147
Remote Similarity	0.6923	NPC263065
Remote Similarity	0.6923	NPC189178
Remote Similarity	0.6875	NPC273330
Remote Similarity	0.6875	NPC137958
Remote Similarity	0.6818	NPC321118
Remote Similarity	0.6818	NPC316889
Remote Similarity	0.6774	NPC185755
Remote Similarity	0.6774	NPC213876
Remote Similarity	0.6769	NPC29950
Remote Similarity	0.6769	NPC19576
Remote Similarity	0.6716	NPC327831
Remote Similarity	0.6667	NPC472579
Remote Similarity	0.6622	NPC118524
Remote Similarity	0.6615	NPC327239
Remote Similarity	0.6508	NPC297220
Remote Similarity	0.6508	NPC136476
Remote Similarity	0.6508	NPC49952
Remote Similarity	0.6494	NPC328457
Remote Similarity	0.6471	NPC2801
Remote Similarity	0.6364	NPC114990
Remote Similarity	0.6349	NPC327698
Remote Similarity	0.6349	NPC118459
Remote Similarity	0.631	NPC84128
Remote Similarity	0.631	NPC53858
Remote Similarity	0.6308	NPC140872
Remote Similarity	0.6308	NPC153370
Remote Similarity	0.6308	NPC93081
Remote Similarity	0.6286	NPC278209
Remote Similarity	0.6269	NPC322946
Remote Similarity	0.6267	NPC325534
Remote Similarity	0.625	NPC325339
Remote Similarity	0.625	NPC306238
Remote Similarity	0.625	NPC72401
Remote Similarity	0.625	NPC248970
Remote Similarity	0.6216	NPC315744
Remote Similarity	0.6212	NPC170739
Remote Similarity	0.6212	NPC316231
Remote Similarity	0.6212	NPC324825
Remote Similarity	0.6212	NPC112890
Remote Similarity	0.6212	NPC152451
Remote Similarity	0.6212	NPC328378
Remote Similarity	0.6212	NPC193989
Remote Similarity	0.619	NPC314466
Remote Similarity	0.6184	NPC470109
Remote Similarity	0.6176	NPC329495
Remote Similarity	0.6125	NPC476248
Remote Similarity	0.6104	NPC470110
Remote Similarity	0.6094	NPC329263
Remote Similarity	0.6053	NPC470108
Remote Similarity	0.6027	NPC68974
Remote Similarity	0.6	NPC55274
Remote Similarity	0.6	NPC102815
Remote Similarity	0.6	NPC193386
Remote Similarity	0.6	NPC228932
Remote Similarity	0.5977	NPC145748
Remote Similarity	0.5977	NPC155670
Remote Similarity	0.5977	NPC95478
Remote Similarity	0.597	NPC62045
Remote Similarity	0.597	NPC162620
Remote Similarity	0.597	NPC226027
Remote Similarity	0.597	NPC43204
Remote Similarity	0.597	NPC174246
Remote Similarity	0.597	NPC245027
Remote Similarity	0.597	NPC84636
Remote Similarity	0.5949	NPC478256
Remote Similarity	0.5942	NPC317815
Remote Similarity	0.5938	NPC132931
Remote Similarity	0.5934	NPC477729
Remote Similarity	0.5921	NPC262615
Remote Similarity	0.5921	NPC278881
Remote Similarity	0.5909	NPC227051
Remote Similarity	0.5909	NPC204364
Remote Similarity	0.5904	NPC59867
Remote Similarity	0.5873	NPC254482
Remote Similarity	0.5873	NPC110533
Remote Similarity	0.5873	NPC326808
Remote Similarity	0.5873	NPC317691
Remote Similarity	0.5857	NPC183845
Remote Similarity	0.5857	NPC279661
Remote Similarity	0.5833	NPC191774
Remote Similarity	0.5833	NPC316242
Remote Similarity	0.5833	NPC37681
Remote Similarity	0.5823	NPC133183
Remote Similarity	0.5814	NPC475542
Remote Similarity	0.5811	NPC177191
Remote Similarity	0.5802	NPC141325
Remote Similarity	0.5789	NPC103130
Remote Similarity	0.5789	NPC226453
Remote Similarity	0.5789	NPC106216
Remote Similarity	0.5789	NPC88898
Remote Similarity	0.5789	NPC117829
Remote Similarity	0.5765	NPC478017
Remote Similarity	0.5765	NPC315131
Remote Similarity	0.5765	NPC315535
Remote Similarity	0.5758	NPC198196
Remote Similarity	0.5735	NPC80350
Remote Similarity	0.5733	NPC118429
Remote Similarity	0.5732	NPC138435
Remote Similarity	0.5714	NPC50047
Remote Similarity	0.5714	NPC168375
Remote Similarity	0.5714	NPC326992
Remote Similarity	0.5714	NPC121517
Remote Similarity	0.5696	NPC250953
Remote Similarity	0.5672	NPC118187
Remote Similarity	0.5652	NPC319110
Remote Similarity	0.5652	NPC329181
Remote Similarity	0.5641	NPC327985
Remote Similarity	0.5625	NPC474299
Remote Similarity	0.5625	NPC474298
Remote Similarity	0.5625	NPC314273
Remote Similarity	0.5625	NPC28348
Remote Similarity	0.5625	NPC193280
Remote Similarity	0.5625	NPC475808
Remote Similarity	0.5625	NPC473985

Drug Structure

NPD4241 OpenBabel08211704332D 51 50 0 0 1 0 0 0 0 0999 V2000 -10.3923 1.0000 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 -9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 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 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 2.5000 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 -12.1244 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 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 -6.0622 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -2.0000 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 -10.3923 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 -6.9282 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -0.0000 0.0000 H 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 -2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 2.5000 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 3 1 0 0 0 0 2 4 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 6 16 1 0 0 0 0 6 24 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 1 1 6 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 10 2 1 1 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 11 7 1 1 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 8 1 1 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 13 25 2 3 0 0 0 13 27 1 0 0 0 0 14 26 2 3 0 0 0 14 28 1 0 0 0 0 15 29 2 0 0 0 0 15 30 1 0 0 0 0 16 31 2 0 0 0 0 16 32 1 0 0 0 0 17 23 2 3 0 0 0 17 33 1 0 0 0 0 18 24 2 3 0 0 0 18 34 1 0 0 0 0 19 35 2 0 0 0 0 19 36 1 0 0 0 0 20 37 2 0 0 0 0 20 38 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 28 45 1 0 0 0 0 30 46 1 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 34 49 1 0 0 0 0 36 50 1 0 0 0 0 38 51 1 0 0 0 0 39 40 1 0 0 0 0 M CHG 1 27 -1 M END $$$$

External Identifiers

TTD	DIB004952
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	611.14
ALogP	-3.7972
MLogP	1.46
XLogP	-6.118
HDA	18
HBD	9
Rotatable Bonds	31
TPSA	385.03
RO5 Violation	3