NPASS drugs

Drug Information

Drug ID:	NPD6840
Drug Name:	Flavin adenine dinucleotide
Molecular Formula:	C27H33N9O15P2
Canonical SMILES:	O[C@@H]([C@H]([C@H](Cn1c2cc(C)c(cc2nc2c1nc(=O)nc2O)C)O)O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O
Standard InCHI:	"InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1"
Standard InCHIKey:	VWWQXMAJTJZDQX-UYBVJOGSSA-N
Max Developmental Stage:	Pre-clinical
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD6840

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	142292
0.1-0.2	68410
0.2-0.3	395
0.3-0.4	521
0.4-0.5	79
0.5-0.6	34
0.6-0.7	0
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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
High Similarity	1.0	NPC158055
High Similarity	0.9703	NPC247668
Intermediate Similarity	0.7857	NPC540048
Intermediate Similarity	0.7857	NPC607361
Remote Similarity	0.5842	NPC324198
Remote Similarity	0.5842	NPC316939
Remote Similarity	0.5842	NPC326529
Remote Similarity	0.5842	NPC319100
Remote Similarity	0.5842	NPC603572
Remote Similarity	0.5842	NPC607210
Remote Similarity	0.5825	NPC174802
Remote Similarity	0.5825	NPC54152
Remote Similarity	0.5825	NPC59850
Remote Similarity	0.5825	NPC578991
Remote Similarity	0.5769	NPC503286
Remote Similarity	0.5769	NPC572672
Remote Similarity	0.5769	NPC606410
Remote Similarity	0.5566	NPC323091
Remote Similarity	0.5481	NPC130586
Remote Similarity	0.5481	NPC317780
Remote Similarity	0.5481	NPC539967
Remote Similarity	0.5481	NPC602178
Remote Similarity	0.5429	NPC300631
Remote Similarity	0.5283	NPC327314
Remote Similarity	0.5278	NPC327566
Remote Similarity	0.5263	NPC326686
Remote Similarity	0.5263	NPC221811
Remote Similarity	0.5263	NPC510232
Remote Similarity	0.5214	NPC322784
Remote Similarity	0.5172	NPC326465
Remote Similarity	0.5172	NPC321481
Remote Similarity	0.5172	NPC528581
Remote Similarity	0.5172	NPC554056
Remote Similarity	0.5138	NPC552750
Remote Similarity	0.5138	NPC590280
Remote Similarity	0.513	NPC575358
Remote Similarity	0.5124	NPC324795
Remote Similarity	0.5036	NPC327871

Drug Structure

NPD6840 OpenBabel08211710072D 63 68 0 0 1 0 0 0 0 0999 V2000 7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 -3.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 -6.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0000 -3.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7251 -5.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4067 -4.6456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6636 -5.3147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6762 -5.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 -4.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 -4.8147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4194 -5.7507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 -4.1034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 -3.7433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 -6.3041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -5.2215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -4.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 -6.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -3.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.3704 -5.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2114 -6.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6939 -5.8046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -6.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 10 2 0 0 0 0 3 12 1 0 0 0 0 4 11 2 0 0 0 0 4 13 1 0 0 0 0 5 35 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 8 29 2 0 0 0 0 8 30 1 0 0 0 0 9 31 2 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 35 1 0 0 0 0 14 5 1 6 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 6 1 1 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 7 1 1 0 0 0 16 20 1 0 0 0 0 16 50 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 32 2 0 0 0 0 19 39 1 6 0 0 0 20 21 1 0 0 0 0 20 40 1 6 0 0 0 21 26 1 0 0 0 0 21 41 1 6 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 2 0 0 0 0 23 36 1 0 0 0 0 24 33 2 0 0 0 0 24 35 1 0 0 0 0 25 34 2 0 0 0 0 25 42 1 0 0 0 0 26 36 1 1 0 0 0 26 50 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 27 43 2 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 37 56 1 0 0 0 0 38 57 1 0 0 0 0 39 58 1 0 0 0 0 40 59 1 0 0 0 0 41 60 1 0 0 0 0 42 61 1 0 0 0 0 44 52 1 0 0 0 0 44 62 1 0 0 0 0 45 52 2 0 0 0 0 46 53 1 0 0 0 0 46 63 1 0 0 0 0 47 53 2 0 0 0 0 48 52 1 0 0 0 0 49 53 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB03147
ChEMBL	CHEMBL1232653
IUPHAR/BPS
PharmaGKB
KEGG Drug	D00005
PubChem CID	0
ChEBI	16238
CAS Number	146-14-5

Drug Properties

Molecular Weight	785.16
ALogP	-4.1322
MLogP	1.57
XLogP	-3.611
HDA	24
HBD	9
Rotatable Bonds	24
TPSA	379.53
RO5 Violation	3