NPASS drugs

Drug Information

Drug ID:	NPD7755
Drug Name:	Rocuronium
Molecular Formula:	C32H53N2O4
Canonical SMILES:	C=CC[N+]1(CCCC1)[C@H]1C[C@@H]2[C@]([C@H]1OC(=O)C)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)N1CCOCC1
Standard InCHI:	InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
Standard InCHIKey:	YXRDKMPIGHSVRX-OOJCLDBCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7755

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	64
0.1-0.2	691
0.2-0.3	8256
0.3-0.4	11575
0.4-0.5	6706
0.5-0.6	3463
0.6-0.7	117
0.7-0.8	18
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	0.7287	NPC476497
Intermediate Similarity	0.7273	NPC474452
Intermediate Similarity	0.7236	NPC165396
Intermediate Similarity	0.7209	NPC476501
Intermediate Similarity	0.7203	NPC36497
Intermediate Similarity	0.719	NPC474459
Intermediate Similarity	0.7143	NPC470594
Intermediate Similarity	0.7143	NPC470593
Intermediate Similarity	0.7119	NPC212874
Intermediate Similarity	0.7107	NPC472313

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Drug Structure

NPD7755 OpenBabel08211712032D 39 44 0 0 1 0 0 0 0 0999 V2000 3.5330 2.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8826 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 -2.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -2.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7019 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7922 -0.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 -1.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 -0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4428 0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7171 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 -2.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7007 -0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4032 -0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 1.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 -2.4557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8510 -1.4732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7019 -0.9819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2536 -1.4732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7007 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2536 -2.4557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8510 0.4913 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 -2.5529 -1.4732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1041 -0.9822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 0.4905 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7152 2.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 -2.9466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4052 0.4892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 1.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 -2.2107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 22 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 34 1 0 0 0 0 16 34 1 0 0 0 0 17 37 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 20 26 1 0 0 0 0 21 32 1 0 0 0 0 22 35 2 0 0 0 0 22 38 1 0 0 0 0 23 32 1 1 0 0 0 24 9 1 6 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 32 1 1 0 0 0 26 31 1 1 0 0 0 27 21 1 1 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 28 20 1 1 0 0 0 28 30 1 0 0 0 0 28 34 1 0 0 0 0 29 36 1 6 0 0 0 30 31 1 1 0 0 0 30 38 1 0 0 0 0 31 3 1 1 0 0 0 32 4 1 1 0 0 0 36 39 1 0 0 0 0 M CHG 1 34 1 M END $$$$

External Identifiers

TTD	DAP000349
DrugBank	DB00728
ChEMBL	CHEMBL1201244
IUPHAR/BPS	4003
PharmaGKB	PA164754992
KEGG Drug	D00765
PubChem CID	441290
ChEBI	8884
CAS Number	143558-00-3

Drug Properties

Molecular Weight	529.40
ALogP	-0.8488
MLogP	4.32
XLogP	5.03
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	59
RO5 Violation	1