NPASS drugs

Drug Information

Drug ID:	NPD5609
Drug Name:	Minocycline
Molecular Formula:	C23H27N3O7
Canonical SMILES:	CN([C@@H]1C(=C(C(=N)O)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(C(=O)C1=C2O)c(O)ccc3N(C)C)O)O)C
Standard InCHI:	InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1
Standard InCHIKey:	DYKFCLLONBREIL-KVUCHLLUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5609

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	264
0.1-0.2	1187
0.2-0.3	4495
0.3-0.4	7905
0.4-0.5	6919
0.5-0.6	9305
0.6-0.7	797
0.7-0.8	14
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	1.0	NPC317727
Intermediate Similarity	0.8415	NPC291305
Intermediate Similarity	0.837	NPC469973
Intermediate Similarity	0.8191	NPC295531
Intermediate Similarity	0.7817	NPC39528
Intermediate Similarity	0.7662	NPC96730
Intermediate Similarity	0.7553	NPC112336
Intermediate Similarity	0.7553	NPC474814
Intermediate Similarity	0.7407	NPC471778
Intermediate Similarity	0.7358	NPC474815

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Drug Structure

NPD5609 OpenBabel08211708292D 39 42 0 0 1 0 0 0 0 0999 V2000 5.0753 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 0.9767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3835 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2294 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 1.4651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5377 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -0.4884 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 -3.3835 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 2.4419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 2.4419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 0.9767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 -1.9535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 2.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -1.9535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -1.9535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -2.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 7 1 6 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 6 0 0 0 12 25 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 1 0 0 0 18 28 2 0 0 0 0 19 29 1 0 0 0 0 20 23 1 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 21 31 2 0 0 0 0 22 24 2 0 0 0 0 22 32 1 0 0 0 0 23 33 1 1 0 0 0 24 34 1 0 0 0 0 27 35 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000405
DrugBank	DB01017
ChEMBL	CHEMBL1434
IUPHAR/BPS
PharmaGKB	PA450519
KEGG Drug	D05045
PubChem CID
ChEBI	50694
CAS Number	10118-90-8

Drug Properties

Molecular Weight	457.18
ALogP	-2.2399
MLogP	2.89
XLogP	1.047
HDA	9
HBD	6
Rotatable Bonds	12
TPSA	165.62
RO5 Violation	1