NPASS drugs

Drug Information

Drug ID:	NPD8252
Drug Name:	Metocurine
Molecular Formula:	C40H48N2O6
Canonical SMILES:	COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+]([C@H]3Cc1ccc(Oc3c4[C@@H](C2)[N+](C)(C)CCc4cc(c3OC)OC)cc1)(C)C
Standard InCHI:	"InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1"
Standard InCHIKey:	JFXBEKISTKFVAB-AJQTZOPKSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8252

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	149253
0.1-0.2	60167
0.2-0.3	1965
0.3-0.4	297
0.4-0.5	40
0.5-0.6	8
0.6-0.7	8
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7571	NPC8210
Remote Similarity	0.6667	NPC167990
Remote Similarity	0.6667	NPC313680
Remote Similarity	0.6625	NPC30101
Remote Similarity	0.6625	NPC160508
Remote Similarity	0.642	NPC256213
Remote Similarity	0.6329	NPC216252
Remote Similarity	0.6329	NPC495944
Remote Similarity	0.6329	NPC611577
Remote Similarity	0.5556	NPC253571
Remote Similarity	0.5455	NPC62993
Remote Similarity	0.5393	NPC38977
Remote Similarity	0.5393	NPC81463
Remote Similarity	0.5147	NPC585609
Remote Similarity	0.5143	NPC63027
Remote Similarity	0.5143	NPC143956
Remote Similarity	0.5055	NPC575116

Drug Structure

NPD8252 OpenBabel08211713002D 48 54 0 0 1 0 0 0 0 0999 V2000 5.0664 -0.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4355 0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7885 3.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7885 3.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 1.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 5.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 -1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3283 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 -0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3632 2.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 -1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2824 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 2.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 1.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 1.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1576 0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 2.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 3.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 3.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 0.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 2.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 -0.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 3.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 2.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 0.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 -0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 0.8950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6711 1.9372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3891 3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 3.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 3.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 3.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 1.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4370 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 0.3950 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2861 2.2900 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3562 2.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 4.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4793 -0.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 -0.6998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 3.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 12 1 0 0 0 0 9 25 2 0 0 0 0 10 13 2 0 0 0 0 10 25 1 0 0 0 0 11 14 2 0 0 0 0 11 26 1 0 0 0 0 12 29 2 0 0 0 0 13 29 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 26 2 0 0 0 0 21 35 1 0 0 0 0 22 27 2 0 0 0 0 22 34 1 0 0 0 0 23 28 2 0 0 0 0 23 37 1 0 0 0 0 24 30 2 0 0 0 0 24 36 1 0 0 0 0 27 30 1 0 0 0 0 28 38 1 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 31 19 1 1 0 0 0 31 41 1 0 0 0 0 32 20 1 6 0 0 0 32 38 1 0 0 0 0 32 42 1 0 0 0 0 33 35 2 0 0 0 0 33 43 1 0 0 0 0 34 36 2 0 0 0 0 34 44 1 0 0 0 0 35 48 1 0 0 0 0 36 48 1 0 0 0 0 37 39 2 0 0 0 0 37 45 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 46 1 0 0 0 0 40 47 1 0 0 0 0 M CHG 2 41 1 42 1 M END $$$$

External Identifiers

TTD	DAP000352; DAP000824
DrugBank	DB01336
ChEMBL	CHEMBL1259
IUPHAR/BPS
PharmaGKB	PA164749507
KEGG Drug
PubChem CID	24244
ChEBI	6900
CAS Number	5152-30-7

Drug Properties

Molecular Weight	652.35
ALogP	-2.4356
MLogP	4.98
XLogP	5.716
HDA	0
HBD	0
Rotatable Bonds	12
TPSA	55.38
RO5 Violation	1