NPASS drugs

Drug Information

Drug ID:	NPD4036
Drug Name:	Quinidine Gluconate
Molecular Formula:	C20H24N2O2.C6H12O7
Canonical SMILES:	OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O.C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O
Standard InCHI:	"InChI=1S/C20H24N2O2.C6H12O7/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2-5,7-11H,1H2,(H,12,13)/t13-,14-,19+,20-;2-,3-,4+,5-/m01/s1"
Standard InCHIKey:	XHKUDCCTVQUHJQ-LCYSNFERSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4036

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	67770
0.1-0.2	142340
0.2-0.3	1591
0.3-0.4	5
0.4-0.5	9
0.5-0.6	12
0.6-0.7	5
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7821	NPC118832
Intermediate Similarity	0.7821	NPC323216
Intermediate Similarity	0.7821	NPC329708
Intermediate Similarity	0.7821	NPC600335
Intermediate Similarity	0.7821	NPC612041
Intermediate Similarity	0.7821	NPC612068
Remote Similarity	0.6707	NPC165349
Remote Similarity	0.6707	NPC47059
Remote Similarity	0.6707	NPC324027
Remote Similarity	0.6707	NPC524941
Remote Similarity	0.6707	NPC610890
Remote Similarity	0.5765	NPC203754
Remote Similarity	0.5765	NPC150048
Remote Similarity	0.5765	NPC39142
Remote Similarity	0.5765	NPC593604
Remote Similarity	0.5765	NPC602282
Remote Similarity	0.5765	NPC603090
Remote Similarity	0.5698	NPC242808
Remote Similarity	0.5698	NPC322558
Remote Similarity	0.5618	NPC251430
Remote Similarity	0.5618	NPC288611
Remote Similarity	0.5568	NPC276917
Remote Similarity	0.5568	NPC227320

Drug Structure

NPD4036 OpenBabel08211704332D 44 46 0 0 1 0 0 0 0 0999 V2000 9.0651 -3.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6514 -0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6917 -3.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2401 -2.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2402 -3.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8576 -4.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0633 -3.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6519 -5.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4747 -3.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6516 -2.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9447 -2.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9448 -3.1450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2692 -3.7067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4458 -1.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8575 -3.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6517 -3.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4460 -3.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4746 -2.3310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6804 -1.8725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4461 -4.6233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2690 -1.8723 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.2823 -1.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4457 -0.9549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6553 -3.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7955 -3.9713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9357 -3.4749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9357 -2.4821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0759 -1.9857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2161 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5151 -3.9713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7955 -4.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 -3.9713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7955 -1.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 -0.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 -3.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 -1.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3678 -0.9779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6553 -5.4606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 -4.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7955 -0.9928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 -0.4964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 -2.4821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 24 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 3 1 1 0 0 0 13 14 1 0 0 0 0 14 7 1 1 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 19 22 1 6 0 0 0 20 16 1 6 0 0 0 20 23 1 0 0 0 0 23 38 1 0 0 0 0 25 31 1 0 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 27 33 1 1 0 0 0 28 29 1 0 0 0 0 28 34 1 1 0 0 0 29 30 1 6 0 0 0 29 35 1 0 0 0 0 30 36 2 0 0 0 0 30 37 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 37 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	324.18
ALogP	-0.5136
MLogP	3.22
XLogP	2.662
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	45.59
RO5 Violation	0