NPASS drugs

Drug Information

Drug ID:	NPD6424
Drug Name:	Enviomycin
Molecular Formula:	C25H43N13O10
Canonical SMILES:	NCC[C@H]([C@@H](CC(=N[C@H]1CN=C(O)[C@@H](N=C(O)/C(=C/NC(=N)O)/N=C([C@@H](N=C([C@@H](N=C1O)CO)O)CO)O)[C@H]1CCNC(=N)N1)O)N)O
Standard InCHI:	InChI=1S/C25H43N13O10/c26-3-1-16(41)10(27)5-17(42)33-12-6-31-23(47)18(11-2-4-30-24(28)37-11)38-20(44)13(7-32-25(29)48)34-21(45)14(8-39)36-22(46)15(9-40)35-19(12)43/h7,10-12,14-16,18,39-41H,1-6,8-9,26-27H2,(H,31,47)(H,33,42)(H,34,45)(H,35,43)(H,36,46)(H,38,44)(H3,28,30,37)(H3,29,32,48)/b13-7-/t10-,11-,12+,14+,15+,16-,18+/m1/s1
Standard InCHIKey:	HPWIIERXAFODPP-GHBBWTPBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD6424

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	68
0.1-0.2	10574
0.2-0.3	16591
0.3-0.4	2788
0.4-0.5	726
0.5-0.6	127
0.6-0.7	12
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
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
High Similarity	0.9438	NPC216278
Intermediate Similarity	0.7009	NPC314398
Intermediate Similarity	0.7009	NPC314413
Intermediate Similarity	0.7009	NPC239705
Remote Similarity	0.6944	NPC92874
Remote Similarity	0.6944	NPC166242
Remote Similarity	0.6944	NPC322449
Remote Similarity	0.6944	NPC189854
Remote Similarity	0.6944	NPC62845
Remote Similarity	0.6881	NPC325900
Remote Similarity	0.6881	NPC10897
Remote Similarity	0.6531	NPC242077
Remote Similarity	0.641	NPC259586
Remote Similarity	0.6356	NPC222481
Remote Similarity	0.6356	NPC470621
Remote Similarity	0.6083	NPC313813
Remote Similarity	0.5943	NPC275715
Remote Similarity	0.5755	NPC190334
Remote Similarity	0.5755	NPC62927
Remote Similarity	0.5745	NPC323762
Remote Similarity	0.567	NPC328457
Remote Similarity	0.5644	NPC191774
Remote Similarity	0.5619	NPC229249
Remote Similarity	0.5614	NPC328914

Drug Structure

NPD6424 OpenBabel08211709092D 67 68 0 0 1 0 0 0 0 0999 V2000 -0.4751 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2767 4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3187 1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9788 6.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 3.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1208 -1.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 3.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 6.7601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3214 0.9469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3159 4.1557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3159 -0.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9469 0.2181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9469 3.0659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2800 6.1008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1739 5.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 1.1420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3159 4.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 -0.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2398 -0.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3296 2.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 2.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 -0.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 -3.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 4.7821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 7.7409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 -1.1420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 -3.8140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 0.5567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6849 3.0659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 -2.5118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1208 5.1365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3159 -0.8716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2398 3.7730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3296 1.1420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6849 0.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6752 0.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7129 4.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 6.4222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 4.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5110 5.1365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 -1.3204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7953 -1.3204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3103 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3214 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4294 -4.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 5.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 4.1228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5886 8.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 8.0624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6429 -1.8939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -4.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6209 0.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 -2.1903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 -0.7518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5067 -0.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8161 5.0616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 7.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 3.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4579 5.4579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 -2.2173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7932 -1.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9697 1.5853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2343 -5.1327 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 26 1 0 0 0 0 4 30 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 31 1 0 0 0 0 7 13 2 0 0 0 0 7 32 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 5 1 1 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 11 2 1 1 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 12 19 1 0 0 0 0 12 33 1 1 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 8 1 6 0 0 0 14 21 1 0 0 0 0 14 36 1 0 0 0 0 15 9 1 6 0 0 0 15 22 1 0 0 0 0 15 35 1 0 0 0 0 16 1 1 6 0 0 0 16 41 1 0 0 0 0 17 33 2 3 0 0 0 17 42 1 0 0 0 0 18 23 1 6 0 0 0 18 38 1 0 0 0 0 19 35 2 3 0 0 0 19 43 1 0 0 0 0 20 38 2 3 0 0 0 20 44 1 0 0 0 0 21 34 2 3 0 0 0 21 45 1 0 0 0 0 22 36 2 3 0 0 0 22 46 1 0 0 0 0 23 31 2 3 0 0 0 23 47 1 0 0 0 0 24 28 2 0 0 0 0 24 30 1 0 0 0 0 24 37 1 0 0 0 0 25 29 2 0 0 0 0 25 32 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 32 56 1 0 0 0 0 37 57 1 0 0 0 0 39 58 1 0 0 0 0 40 59 1 0 0 0 0 41 60 1 0 0 0 0 42 61 1 0 0 0 0 43 62 1 0 0 0 0 44 63 1 0 0 0 0 45 64 1 0 0 0 0 46 65 1 0 0 0 0 47 66 1 0 0 0 0 48 67 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB08993
ChEMBL	CHEMBL2146142
IUPHAR/BPS
PharmaGKB
KEGG Drug	D07897
PubChem CID
ChEBI
CAS Number	33103-22-9

Drug Properties

Molecular Weight	685.33
ALogP	-5.9013
MLogP	1.68
XLogP	-4.123
HDA	23
HBD	17
Rotatable Bonds	23
TPSA	412.29
RO5 Violation	3