NPASS drugs

Drug Information

Drug ID:	NPD7292
Drug Name:	Tigecycline
Molecular Formula:	C29H39N5O8
Canonical SMILES:	CN([C@@H]1C(=C(C(=N)O)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(cc(c(c3C(=O)C1=C2O)O)N=C(CNC(C)(C)C)O)N(C)C)O)O)C
Standard InCHI:	InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1
Standard InCHIKey:	FPZLLRFZJZRHSY-HJYUBDRYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7292

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	305
0.1-0.2	1446
0.2-0.3	5858
0.3-0.4	7497
0.4-0.5	10701
0.5-0.6	4748
0.6-0.7	329
0.7-0.8	5
0.8-0.85	0
0.85-0.9	1
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	0.8923	NPC317727
Intermediate Similarity	0.7612	NPC291305
Intermediate Similarity	0.7574	NPC469973
Intermediate Similarity	0.7427	NPC295531
Intermediate Similarity	0.7116	NPC39528
Intermediate Similarity	0.7	NPC133156
Remote Similarity	0.6986	NPC96730
Remote Similarity	0.6967	NPC288854
Remote Similarity	0.6961	NPC471778
Remote Similarity	0.6923	NPC474815

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Drug Structure

NPD7292 OpenBabel08211711362D 50 53 0 0 1 0 0 0 0 0999 V2000 8.4999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9906 -1.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4814 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -0.9815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4000 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -1.4722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2499 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4999 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -1.4722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 0.4907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 -2.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -2.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 2.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2499 0.4907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -2.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 1.4722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 -0.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 1.4722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 33 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 34 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 12 8 1 1 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 14 29 1 1 0 0 0 15 22 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 32 2 3 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 25 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 21 34 1 6 0 0 0 22 36 1 0 0 0 0 23 37 2 0 0 0 0 24 38 1 0 0 0 0 25 29 1 0 0 0 0 25 39 1 0 0 0 0 26 29 1 0 0 0 0 26 40 2 0 0 0 0 27 30 2 0 0 0 0 27 41 1 0 0 0 0 28 31 1 0 0 0 0 29 42 1 6 0 0 0 30 43 1 0 0 0 0 31 44 1 0 0 0 0 35 45 1 0 0 0 0 36 46 1 0 0 0 0 38 47 1 0 0 0 0 39 48 1 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000880
DrugBank	DB00560
ChEMBL	CHEMBL376140
IUPHAR/BPS
PharmaGKB	PA164746412
KEGG Drug	D01079
PubChem CID
ChEBI	149836
CAS Number	220620-09-7

Drug Properties

Molecular Weight	585.28
ALogP	-1.9101
MLogP	3.22
XLogP	1.466
HDA	12
HBD	8
Rotatable Bonds	20
TPSA	210.24
RO5 Violation	2