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 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	109
0.1-0.2	694
0.2-0.3	4193
0.3-0.4	17156
0.4-0.5	7045
0.5-0.6	1208
0.6-0.7	297
0.7-0.8	169
0.8-0.85	14
0.85-0.9	5
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8633	NPC132636
High Similarity	0.8621	NPC300443
High Similarity	0.8523	NPC62104
High Similarity	0.8523	NPC24617
High Similarity	0.8523	NPC1390
Intermediate Similarity	0.8467	NPC114806
Intermediate Similarity	0.8456	NPC324850
Intermediate Similarity	0.8357	NPC314835
Intermediate Similarity	0.8345	NPC311658
Intermediate Similarity	0.8301	NPC210377

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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
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