NPASS drugs

Drug Information

Drug ID:	NPD7754
Drug Name:	Rocuronium Bromide
Molecular Formula:	C32H53N2O4.BrH
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.[Br-]
Standard InCHI:	InChI=1S/C32H53N2O4.BrH/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;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1
Standard InCHIKey:	OYTJKRAYGYRUJK-FMCCZJBLSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7754

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

Show entries

Search:

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

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD7754 OpenBabel08211712032D 40 44 0 0 1 0 0 0 0 0999 V2000 1.1040 -5.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 -4.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 -4.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1898 -2.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 -5.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7543 -3.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3389 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4879 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3388 -3.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4879 -3.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4292 -3.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7035 -2.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 -4.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7346 -3.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 -4.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0797 -4.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3540 -3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0402 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 -2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0402 -2.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 -5.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1898 -0.9913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4879 -1.9738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3389 -2.4651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6370 -2.4651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8905 -1.9739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9362 -3.4470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8906 -0.9913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7860 -3.9383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6369 -3.4470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1898 -1.9738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7411 -2.4648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 -3.9375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9217 -6.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7411 -0.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0421 -3.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7857 -4.9198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 -4.2564 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 10.3914 -1.2363 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 40 1 0 0 0 0 M CHG 2 34 1 39 -1 M END $$$$

External Identifiers

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

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