NPASS drugs

Drug Information

Drug ID:	NPD9239
Drug Name:	Meglumine Antimonate
Molecular Formula:	C7H17NO5.H2O.2O.Sb
Canonical SMILES:	CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.[OH-].[Sb+].[O].[O]
Standard InCHI:	InChI=1S/C7H17NO5.H2O.2O.Sb/c1-8-2-4(10)6(12)7(13)5(11)3-9;;;;/h4-13H,2-3H2,1H3;1H2;;;/q;;;;+1/p-1/t4-,5+,6+,7+;;;;/m0..../s1
Standard InCHIKey:	XOGYVDXPYVPAAQ-SESJOKTNSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9239

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	82
0.1-0.2	11587
0.2-0.3	14866
0.3-0.4	3366
0.4-0.5	703
0.5-0.6	179
0.6-0.7	54
0.7-0.8	34
0.8-0.85	19
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	0.8361	NPC69669
Intermediate Similarity	0.8361	NPC218150
Intermediate Similarity	0.8361	NPC22774
Intermediate Similarity	0.8361	NPC150680
Intermediate Similarity	0.8361	NPC2432
Intermediate Similarity	0.8361	NPC306462
Intermediate Similarity	0.8254	NPC303798
Intermediate Similarity	0.8254	NPC286851
Intermediate Similarity	0.8254	NPC315980
Intermediate Similarity	0.8154	NPC268922
Intermediate Similarity	0.8095	NPC142290
Intermediate Similarity	0.8095	NPC75435
Intermediate Similarity	0.8095	NPC471892
Intermediate Similarity	0.8095	NPC223386
Intermediate Similarity	0.8095	NPC471780
Intermediate Similarity	0.8095	NPC198341
Intermediate Similarity	0.803	NPC475694
Intermediate Similarity	0.803	NPC473710
Intermediate Similarity	0.8	NPC471418
Intermediate Similarity	0.7969	NPC116377
Intermediate Similarity	0.7969	NPC77191
Intermediate Similarity	0.7969	NPC101746
Intermediate Similarity	0.7969	NPC473952
Intermediate Similarity	0.7969	NPC69798
Intermediate Similarity	0.791	NPC476695
Intermediate Similarity	0.791	NPC476696
Intermediate Similarity	0.791	NPC476694
Intermediate Similarity	0.7903	NPC474014
Intermediate Similarity	0.7903	NPC8087
Intermediate Similarity	0.7903	NPC30126
Intermediate Similarity	0.7903	NPC57846
Intermediate Similarity	0.7903	NPC62507
Intermediate Similarity	0.7869	NPC290106
Intermediate Similarity	0.7869	NPC143809
Intermediate Similarity	0.7869	NPC193593
Intermediate Similarity	0.7869	NPC76726
Intermediate Similarity	0.7812	NPC474928
Intermediate Similarity	0.7705	NPC204709
Intermediate Similarity	0.7647	NPC28959
Intermediate Similarity	0.7647	NPC299603
Intermediate Similarity	0.7647	NPC285014
Intermediate Similarity	0.7647	NPC255535
Intermediate Similarity	0.7647	NPC137554
Intermediate Similarity	0.7581	NPC170172
Intermediate Similarity	0.7541	NPC10262
Intermediate Similarity	0.7541	NPC311668
Intermediate Similarity	0.7541	NPC65832
Intermediate Similarity	0.7536	NPC474468
Intermediate Similarity	0.7385	NPC471419
Intermediate Similarity	0.7385	NPC163134
Intermediate Similarity	0.7049	NPC272396
Intermediate Similarity	0.7	NPC115800
Intermediate Similarity	0.7	NPC163538
Remote Similarity	0.6984	NPC293551
Remote Similarity	0.6984	NPC8979
Remote Similarity	0.6957	NPC34291
Remote Similarity	0.6957	NPC126664
Remote Similarity	0.6935	NPC275727
Remote Similarity	0.6933	NPC98750
Remote Similarity	0.6857	NPC473419
Remote Similarity	0.6857	NPC475127
Remote Similarity	0.6857	NPC475715
Remote Similarity	0.6842	NPC83248
Remote Similarity	0.6842	NPC100204
Remote Similarity	0.6842	NPC70574
Remote Similarity	0.6812	NPC291650
Remote Similarity	0.6812	NPC322801
Remote Similarity	0.6812	NPC129100
Remote Similarity	0.6769	NPC233364
Remote Similarity	0.6769	NPC471421
Remote Similarity	0.6714	NPC306763
Remote Similarity	0.6714	NPC254617
Remote Similarity	0.6714	NPC74555
Remote Similarity	0.6714	NPC266242
Remote Similarity	0.6714	NPC474469
Remote Similarity	0.6667	NPC36927
Remote Similarity	0.6667	NPC271772
Remote Similarity	0.6582	NPC165119
Remote Similarity	0.6571	NPC59221
Remote Similarity	0.6571	NPC184150
Remote Similarity	0.6571	NPC141156
Remote Similarity	0.6522	NPC233034
Remote Similarity	0.6429	NPC12514
Remote Similarity	0.6429	NPC294883
Remote Similarity	0.6349	NPC123814
Remote Similarity	0.6341	NPC469363
Remote Similarity	0.6329	NPC219340
Remote Similarity	0.6265	NPC306838
Remote Similarity	0.6232	NPC17455
Remote Similarity	0.623	NPC29222
Remote Similarity	0.623	NPC96966
Remote Similarity	0.623	NPC121062
Remote Similarity	0.6133	NPC55274
Remote Similarity	0.6104	NPC244539
Remote Similarity	0.6094	NPC474322
Remote Similarity	0.6081	NPC223174
Remote Similarity	0.6081	NPC327753
Remote Similarity	0.6081	NPC327486
Remote Similarity	0.6076	NPC150557
Remote Similarity	0.6056	NPC41429
Remote Similarity	0.6053	NPC315806
Remote Similarity	0.6027	NPC107224
Remote Similarity	0.6027	NPC171850
Remote Similarity	0.6026	NPC313762
Remote Similarity	0.6	NPC306973
Remote Similarity	0.6	NPC318258
Remote Similarity	0.6	NPC145627
Remote Similarity	0.5946	NPC223893
Remote Similarity	0.5942	NPC319131
Remote Similarity	0.5926	NPC471420
Remote Similarity	0.589	NPC135539
Remote Similarity	0.589	NPC196359
Remote Similarity	0.589	NPC78312
Remote Similarity	0.589	NPC221764
Remote Similarity	0.587	NPC315170
Remote Similarity	0.5854	NPC315969
Remote Similarity	0.5818	NPC192065
Remote Similarity	0.5818	NPC66052
Remote Similarity	0.5818	NPC325034
Remote Similarity	0.5818	NPC86412
Remote Similarity	0.5818	NPC293908
Remote Similarity	0.5806	NPC315036
Remote Similarity	0.5806	NPC56298
Remote Similarity	0.5806	NPC471628
Remote Similarity	0.5789	NPC221148
Remote Similarity	0.5783	NPC263058
Remote Similarity	0.5781	NPC224624
Remote Similarity	0.5765	NPC83839
Remote Similarity	0.575	NPC37681
Remote Similarity	0.575	NPC314772
Remote Similarity	0.575	NPC314968
Remote Similarity	0.5714	NPC185084
Remote Similarity	0.5714	NPC68974
Remote Similarity	0.5696	NPC212008
Remote Similarity	0.5696	NPC51055
Remote Similarity	0.5696	NPC62293
Remote Similarity	0.5696	NPC140327
Remote Similarity	0.5696	NPC477002
Remote Similarity	0.5694	NPC88898
Remote Similarity	0.5694	NPC106216
Remote Similarity	0.5679	NPC316807
Remote Similarity	0.5632	NPC470282
Remote Similarity	0.5625	NPC329077
Remote Similarity	0.561	NPC314762
Remote Similarity	0.56	NPC195165
Remote Similarity	0.56	NPC316445

Drug Structure

NPD9239 OpenBabel08211713262D 24 19 0 0 1 0 0 0 0 0999 V2000 3.9641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3217 -1.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 -2.5000 0.0000 Sb 0 3 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 2 1 6 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 3 1 6 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 1 0 0 0 7 13 1 6 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M RAD 2 15 3 16 3 M CHG 2 14 -1 17 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	195.11
ALogP	-2.798
MLogP	1.57
XLogP	-3.573
HDA	6
HBD	6
Rotatable Bonds	12
TPSA	113.18
RO5 Violation	1