NPASS drugs

Drug Information

Drug ID:	NPD8076
Drug Name:	ZD-7349
Molecular Formula:	C37H60N12O8
Canonical SMILES:	NC(=N)NCCC[C@H]1N=C(O)[C@@H](N=C(O)[C@H](CC(=O)O)N=C(O)[C@@H](N=C([C@@H](N(C(=O)[C@H](N=C1O)CCCNC(=N)N)C)Cc1ccccc1)O)CC(C)C)C(C)C
Standard InCHI:	"InChI=1S/C37H60N12O8/c1-20(2)17-25-31(53)46-26(19-28(50)51)32(54)48-29(21(3)4)34(56)44-23(13-9-15-42-36(38)39)30(52)45-24(14-10-16-43-37(40)41)35(57)49(5)27(33(55)47-25)18-22-11-7-6-8-12-22/h6-8,11-12,20-21,23-27,29H,9-10,13-19H2,1-5H3,(H,44,56)(H,45,52)(H,46,53)(H,47,55)(H,48,54)(H,50,51)(H4,38,39,42)(H4,40,41,43)/t23-,24-,25+,26+,27+,29+/m1/s1"
Standard InCHIKey:	ITSLWDIDZVSBNW-BISUKRMJSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8076

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	103121
0.1-0.2	104758
0.2-0.3	3273
0.3-0.4	502
0.4-0.5	82
0.5-0.6	4
0.6-0.7	0
0.7-0.8	0
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
Remote Similarity	0.5556	NPC61332
Remote Similarity	0.5372	NPC240130
Remote Similarity	0.5248	NPC244219
Remote Similarity	0.5167	NPC489549

Drug Structure

NPD8076 OpenBabel08211712042D 71 72 0 0 1 0 0 0 0 0999 V2000 -1.9426 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -3.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1104 3.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9646 1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9335 0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9335 -0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5168 3.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 -0.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2252 0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 4.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5168 2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 5.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 3.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 -3.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5168 -1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1104 -1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 -3.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1104 2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2252 -0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 3.3331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3373 1.9131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7968 -2.3468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2563 -0.9268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3373 -0.9268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1104 -2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2563 1.9131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8255 3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 -2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5936 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 -1.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 2.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 5.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2252 5.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 4.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 6.2920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 4.8720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2252 6.3515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 6.2920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 4.8720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 2.6687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 -1.6824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 -2.1755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5936 0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2563 -2.8994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9646 -2.8994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 4.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1054 -3.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5649 -0.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 -2.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2563 3.4242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 1.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 4.3194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 5.7988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 7.2783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9335 5.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 6.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 6.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 7.2783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5168 5.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9646 -3.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 4.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 -3.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1989 0.5843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -2.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 4.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 49 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 19 28 1 0 0 0 0 23 13 1 6 0 0 0 23 30 1 0 0 0 0 23 44 1 0 0 0 0 24 14 1 6 0 0 0 24 35 1 0 0 0 0 24 45 1 0 0 0 0 25 17 1 1 0 0 0 25 31 1 0 0 0 0 25 47 1 0 0 0 0 26 19 1 1 0 0 0 26 32 1 0 0 0 0 26 46 1 0 0 0 0 27 18 1 1 0 0 0 27 33 1 0 0 0 0 27 49 1 0 0 0 0 28 50 2 0 0 0 0 28 51 1 0 0 0 0 29 21 1 1 0 0 0 29 34 1 0 0 0 0 29 48 1 0 0 0 0 30 45 2 3 0 0 0 30 52 1 0 0 0 0 31 46 2 3 0 0 0 31 53 1 0 0 0 0 32 48 2 3 0 0 0 32 54 1 0 0 0 0 33 47 2 3 0 0 0 33 55 1 0 0 0 0 34 44 2 3 0 0 0 34 56 1 0 0 0 0 35 49 1 0 0 0 0 35 57 2 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 36 42 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 37 43 1 0 0 0 0 38 58 1 0 0 0 0 39 59 1 0 0 0 0 39 60 1 0 0 0 0 40 61 1 0 0 0 0 41 62 1 0 0 0 0 41 63 1 0 0 0 0 42 64 1 0 0 0 0 43 65 1 0 0 0 0 51 66 1 0 0 0 0 52 67 1 0 0 0 0 53 68 1 0 0 0 0 54 69 1 0 0 0 0 55 70 1 0 0 0 0 56 71 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006460
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	800.47
ALogP	-2.6921
MLogP	3.33
XLogP	3.502
HDA	20
HBD	12
Rotatable Bonds	30
TPSA	344.36
RO5 Violation	3