NPASS drugs

Drug Information

Drug ID:	NPD8053
Drug Name:	Tubocurarine Chloride
Molecular Formula:	C37H40N2O6.ClH
Canonical SMILES:	COc1cc2CCN([C@@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1c2c(CC[N+]1(C)C)cc(c(c2Oc1ccc(C3)cc1)[O-])OC)C.Cl
Standard InCHI:	InChI=1S/C37H40N2O6.ClH/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);1H/t28-,29+;/m0./s1
Standard InCHIKey:	MHXYWXHKLBMJKL-QBYKQQEBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8053

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	276
0.1-0.2	1260
0.2-0.3	4514
0.3-0.4	8329
0.4-0.5	3494
0.5-0.6	5997
0.6-0.7	5742
0.7-0.8	1019
0.8-0.85	117
0.85-0.9	49
0.9-0.95	32
0.95-1	61

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

Show entries

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC251735
High Similarity	1.0	NPC104196
High Similarity	1.0	NPC229373
High Similarity	1.0	NPC239824
High Similarity	1.0	NPC15414
High Similarity	1.0	NPC223690
High Similarity	1.0	NPC311973
High Similarity	1.0	NPC90998
High Similarity	1.0	NPC271013
High Similarity	1.0	NPC54654

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Drug Structure

NPD8053 OpenBabel08211712032D 47 52 0 0 1 0 0 0 0 0999 V2000 7.2471 -0.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0993 -4.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 -4.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2471 -6.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 -0.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8766 -1.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 -5.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 -0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 -0.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6164 -4.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1132 -3.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 -2.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1132 -2.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9887 -3.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0454 -1.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4451 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 -5.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2471 -4.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 -1.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 -3.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 -1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 -4.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2471 -3.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 -2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4824 -1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3811 -3.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3811 -2.4391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2167 -3.4813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5957 -4.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 -5.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3811 -5.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 -4.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7565 -1.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 -2.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 -1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 -2.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2471 -1.9391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 -3.8341 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0196 -3.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9075 -0.8443 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3811 -6.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 -0.5899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 -1.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8650 -5.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 2.8963 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 -3.4813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 3 39 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 6 9 1 0 0 0 0 6 22 2 0 0 0 0 7 10 2 0 0 0 0 7 22 1 0 0 0 0 8 11 2 0 0 0 0 8 23 1 0 0 0 0 9 26 2 0 0 0 0 10 26 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 23 2 0 0 0 0 18 31 1 0 0 0 0 19 24 2 0 0 0 0 19 32 1 0 0 0 0 20 25 2 0 0 0 0 20 34 1 0 0 0 0 21 27 2 0 0 0 0 21 33 1 0 0 0 0 24 27 1 0 0 0 0 25 35 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 28 16 1 6 0 0 0 28 38 1 0 0 0 0 29 17 1 1 0 0 0 29 35 1 0 0 0 0 29 39 1 0 0 0 0 30 31 2 0 0 0 0 30 40 1 0 0 0 0 31 45 1 0 0 0 0 32 33 2 0 0 0 0 32 42 1 0 0 0 0 33 45 1 0 0 0 0 34 36 2 0 0 0 0 34 43 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 41 1 0 0 0 0 37 44 1 0 0 0 0 40 47 1 0 0 0 0 M CHG 2 39 1 41 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	608.29
ALogP	-2.2316
MLogP	4.65
XLogP	4.869
HDA	1
HBD	1
Rotatable Bonds	9
TPSA	83.45
RO5 Violation	0