NPASS drugs

Drug Information

Drug ID:	NPD4035
Drug Name:	Quinidine barbiturate
Molecular Formula:	C20H24N2O2.C12H12N2O3
Canonical SMILES:	CCC1(c2ccccc2)C(=NC(=O)N=C1O)O.C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O
Standard InCHI:	"InChI=1S/C20H24N2O2.C12H12N2O3/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;1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;3-7H,2H2,1H3,(H2,13,14,15,16,17)"
Standard InCHIKey:	YHRUERMOPBDCFD-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD4035

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	76790
0.1-0.2	132664
0.2-0.3	2247
0.3-0.4	6
0.4-0.5	8
0.5-0.6	14
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	0.7349	NPC118832
Intermediate Similarity	0.7349	NPC323216
Intermediate Similarity	0.7349	NPC329708
Intermediate Similarity	0.7349	NPC600335
Intermediate Similarity	0.7349	NPC612041
Intermediate Similarity	0.7349	NPC612068
Remote Similarity	0.6512	NPC165349
Remote Similarity	0.6512	NPC47059
Remote Similarity	0.6512	NPC324027
Remote Similarity	0.6512	NPC524941
Remote Similarity	0.6512	NPC610890
Remote Similarity	0.5795	NPC203754
Remote Similarity	0.5795	NPC150048
Remote Similarity	0.5795	NPC39142
Remote Similarity	0.5795	NPC593604
Remote Similarity	0.5795	NPC602282
Remote Similarity	0.5795	NPC603090
Remote Similarity	0.5435	NPC276917
Remote Similarity	0.5435	NPC227320
Remote Similarity	0.5385	NPC242808
Remote Similarity	0.5385	NPC322558
Remote Similarity	0.5319	NPC251430
Remote Similarity	0.5319	NPC288611
Remote Similarity	0.5055	NPC284856
Remote Similarity	0.5055	NPC317308

Drug Structure

NPD4035 OpenBabel08211704332D 44 48 0 0 1 0 0 0 0 0999 V2000 1.1941 -3.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 -0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 -3.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3709 -2.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3710 -3.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9878 -4.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1932 -3.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7823 -5.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 -2.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -3.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7820 -2.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0742 -2.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 -3.1459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3988 -3.7078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5764 -1.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9876 -3.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 -3.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5766 -3.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -2.3317 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8095 -1.8731 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5767 -4.6247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 -1.8728 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4114 -1.0466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5763 -0.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6126 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7388 -1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8918 -4.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0727 -4.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8918 -3.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2535 -4.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0727 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2535 -3.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7415 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7388 -3.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1145 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6153 -2.3721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9911 -2.5859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9884 -3.8856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6180 -1.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6126 -3.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3641 -4.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 -0.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3684 -0.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7360 -4.6095 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 3 13 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 7 14 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 14 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 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 0 0 0 0 20 23 1 0 0 0 0 23 42 1 0 0 0 0 25 26 1 0 0 0 0 26 36 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 32 36 1 0 0 0 0 33 36 1 0 0 0 0 33 37 2 0 0 0 0 33 39 1 0 0 0 0 34 36 1 0 0 0 0 34 38 2 0 0 0 0 34 40 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 41 2 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000915
DrugBank	DB01346
ChEMBL
IUPHAR/BPS
PharmaGKB	PA164783957
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