NPASS drugs

Drug Information

Drug ID:	NPD1458
Drug Name:	Succinylcholine Chloride
Molecular Formula:	C14H30N2O4.2ClH
Canonical SMILES:	O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
Standard InCHI:	InChI=1S/C14H30N2O4.2ClH/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2
Standard InCHIKey:	YOEWQQVKRJEPAE-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1458

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	166
0.1-0.2	16077
0.2-0.3	11014
0.3-0.4	3005
0.4-0.5	491
0.5-0.6	123
0.6-0.7	11
0.7-0.8	3
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7674	NPC1591
Intermediate Similarity	0.75	NPC35816
Intermediate Similarity	0.75	NPC325180
Remote Similarity	0.6977	NPC108238
Remote Similarity	0.6279	NPC180423
Remote Similarity	0.617	NPC229838
Remote Similarity	0.6154	NPC10716
Remote Similarity	0.6094	NPC326651
Remote Similarity	0.6094	NPC325117
Remote Similarity	0.6094	NPC322319
Remote Similarity	0.6061	NPC212866
Remote Similarity	0.6061	NPC29598
Remote Similarity	0.6	NPC12904
Remote Similarity	0.6	NPC59650
Remote Similarity	0.5902	NPC473599
Remote Similarity	0.5893	NPC27359
Remote Similarity	0.5893	NPC198398
Remote Similarity	0.5893	NPC295832
Remote Similarity	0.587	NPC168714
Remote Similarity	0.587	NPC35371
Remote Similarity	0.587	NPC41007
Remote Similarity	0.587	NPC286695
Remote Similarity	0.587	NPC178643
Remote Similarity	0.5818	NPC227850
Remote Similarity	0.5814	NPC143211
Remote Similarity	0.5745	NPC154396
Remote Similarity	0.5714	NPC178919
Remote Similarity	0.5714	NPC477644
Remote Similarity	0.5714	NPC263281
Remote Similarity	0.566	NPC43264
Remote Similarity	0.5636	NPC136159

Drug Structure

NPD1458 OpenBabel08211700192D 22 19 0 0 0 0 0 0 0 0999 V2000 6.3660 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -3.0981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3660 -1.3660 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8660 -5.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -4.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9574 3.5216 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 8.8660 -0.5000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 M CHG 4 15 1 16 1 21 -1 22 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	290.22
ALogP	-2.3402
MLogP	2.34
XLogP	-0.744
HDA	4
HBD	0
Rotatable Bonds	17
TPSA	52.6
RO5 Violation	1