NPASS drugs

Drug Information

Drug ID:	NPD7912
Drug Name:	Vecuronium
Molecular Formula:	C34H57N2O4
Canonical SMILES:	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C
Standard InCHI:	InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
Standard InCHIKey:	BGSZAXLLHYERSY-XQIGCQGXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7912

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	93
0.1-0.2	1638
0.2-0.3	13973
0.3-0.4	8310
0.4-0.5	5739
0.5-0.6	1055
0.6-0.7	76
0.7-0.8	6
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7295	NPC476501
Intermediate Similarity	0.7236	NPC476497
Intermediate Similarity	0.7227	NPC470593
Intermediate Similarity	0.7227	NPC470594
Intermediate Similarity	0.7064	NPC220111
Intermediate Similarity	0.704	NPC309249
Remote Similarity	0.693	NPC267217
Remote Similarity	0.693	NPC8009
Remote Similarity	0.693	NPC48127
Remote Similarity	0.693	NPC83047

Showing 1 to 10 of 176 entries

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Drug Structure

NPD7912 OpenBabel08211712032D 40 45 0 0 1 0 0 0 0 0999 V2000 5.2835 -4.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 2.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9012 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7984 -1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1065 0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6222 -0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2314 0.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7025 -2.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 -2.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9008 -1.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 -0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 -2.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7014 -0.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 -0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 -3.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -2.4568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8513 -1.4738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7025 -0.9824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2552 -1.4739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7014 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2552 -2.4568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8513 0.4915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5538 -1.4739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1061 -0.9828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 0.4911 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7291 -3.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 1.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1059 -2.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8511 1.4734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 5 36 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 33 1 0 0 0 0 16 35 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 36 1 0 0 0 0 20 25 1 0 0 0 0 20 31 1 0 0 0 0 21 28 1 0 0 0 0 22 34 1 0 0 0 0 23 37 2 0 0 0 0 23 39 1 0 0 0 0 24 38 2 0 0 0 0 24 40 1 0 0 0 0 25 34 1 6 0 0 0 26 13 1 1 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 34 1 6 0 0 0 28 33 1 6 0 0 0 29 22 1 6 0 0 0 29 31 1 0 0 0 0 29 35 1 0 0 0 0 30 21 1 6 0 0 0 30 32 1 0 0 0 0 30 36 1 0 0 0 0 31 39 1 1 0 0 0 32 33 1 6 0 0 0 32 40 1 0 0 0 0 33 3 1 6 0 0 0 34 4 1 6 0 0 0 M CHG 1 36 1 M END $$$$

External Identifiers

TTD	DAP000354
DrugBank	DB01339
ChEMBL	CHEMBL1201219
IUPHAR/BPS	4002
PharmaGKB	PA164748865
KEGG Drug
PubChem CID	39765
ChEBI	9939
CAS Number	86029-43-8

Drug Properties

Molecular Weight	557.43
ALogP	-2.1076
MLogP	4.54
XLogP	6.777
HDA	5
HBD	0
Rotatable Bonds	11
TPSA	55.84
RO5 Violation	1