NPASS drugs

Drug Information

Drug ID:	NPD7987
Drug Name:	Pancuronium
Molecular Formula:	C35H60N2O4
Canonical SMILES:	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]1(C)CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C
Standard InCHI:	InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
Standard InCHIKey:	GVEAYVLWDAFXET-XGHATYIMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7987

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

NPD7987 OpenBabel08211712032D 41 46 0 0 1 0 0 0 0 0999 V2000 -3.7311 -3.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 2.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0906 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3868 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4039 0.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 -0.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3746 0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7033 -2.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -2.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 -0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 1.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1374 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7267 -0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 -2.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4058 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7085 -3.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 1.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 -2.4576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8516 -1.4744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7032 -0.9827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7020 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2569 -1.4743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2569 -2.4576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8516 0.4916 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 -2.5548 -1.4743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5529 0.4909 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.1081 -0.9830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.2863 -4.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 -2.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 1.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 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 20 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 34 1 0 0 0 0 17 36 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 37 1 0 0 0 0 21 26 1 0 0 0 0 21 32 1 0 0 0 0 22 29 1 0 0 0 0 23 35 1 0 0 0 0 24 38 2 0 0 0 0 24 40 1 0 0 0 0 25 39 2 0 0 0 0 25 41 1 0 0 0 0 26 35 1 1 0 0 0 27 14 1 6 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 35 1 1 0 0 0 29 34 1 1 0 0 0 30 22 1 1 0 0 0 30 33 1 0 0 0 0 30 36 1 0 0 0 0 31 23 1 1 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 32 40 1 6 0 0 0 33 34 1 1 0 0 0 33 41 1 0 0 0 0 34 3 1 1 0 0 0 35 4 1 1 0 0 0 M CHG 2 36 1 37 1 M END $$$$

External Identifiers

TTD	DAP000123
DrugBank	DB01337
ChEMBL	CHEMBL185073
IUPHAR/BPS	4001
PharmaGKB	PA450771
KEGG Drug
PubChem CID	441289
ChEBI	7907
CAS Number

Drug Properties

Molecular Weight	572.46
ALogP	-3.4624
MLogP	4.65
XLogP	6.586
HDA	4
HBD	0
Rotatable Bonds	12
TPSA	52.6
RO5 Violation	1