NPASS drugs

Drug Information

Drug ID:	NPD5030
Drug Name:	Doxycycline Fosfatex
Molecular Formula:	C22H24N2O8.Na.4HO3P
Canonical SMILES:	CN([C@@H]1C(=C(C(=N)O)C(=O)[C@@]2([C@H]1[C@@H](O)[C@@H]1[C@@H](C)c3cccc(c3C(=O)C1=C2O)[O-])O)O)C.OP(=O)=O.OP(=O)=O.OP(=O)=O.OP(=O)=O.[Na+]
Standard InCHI:	InChI=1S/C22H24N2O8.Na.4HO3P/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;;41-4(2)3/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);;4(H,1,2,3)/q;+1;;;;/p-1/t7-,10+,14+,15-,17-,22-;;;;;/m0...../s1
Standard InCHIKey:	CJYQQUPRURWLOW-YDLUHMIOSA-M
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5030

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	174
0.1-0.2	846
0.2-0.3	2122
0.3-0.4	6302
0.4-0.5	7365
0.5-0.6	8977
0.6-0.7	4999
0.7-0.8	99
0.8-0.85	1
0.85-0.9	2
0.9-0.95	1
0.95-1	2

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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9938	NPC469973
High Similarity	0.9699	NPC295531
High Similarity	0.9398	NPC291305
High Similarity	0.8785	NPC96730
High Similarity	0.8564	NPC39528
Intermediate Similarity	0.8315	NPC317727
Intermediate Similarity	0.7513	NPC313274
Intermediate Similarity	0.7461	NPC42286
Intermediate Similarity	0.736	NPC314941
Intermediate Similarity	0.7356	NPC68967

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD5030 OpenBabel08211706322D 59 57 0 0 1 0 0 0 0 0999 V2000 7.8114 -1.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 -0.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2654 -0.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6298 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 -3.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8114 -2.1125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7206 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6298 -4.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9022 -2.6375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7206 -3.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9022 -3.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2654 -3.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 -2.6375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1746 -2.1125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8114 -4.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -2.1125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2654 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -4.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 -4.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -4.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 -3.6873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4469 -3.6873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 -1.0627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6298 -5.2621 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8114 -5.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -1.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -5.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 -6.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -5.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 -4.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 -1.7248 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 10.4279 -10.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4279 -10.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4279 -10.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4279 -10.0761 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.5459 -2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4087 -2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4773 -0.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4773 -1.6132 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4691 -11.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 -11.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 -10.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 -11.1516 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4691 -9.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 -9.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 -7.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 -8.4629 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -4.2123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9022 -0.5377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 -2.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 -5.7871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 -5.7871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 -5.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4279 -10.0761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6145 -1.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -11.1516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -8.4629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 1 1 1 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 6 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 6 0 0 0 15 18 1 0 0 0 0 15 24 1 1 0 0 0 16 26 2 0 0 0 0 17 27 1 1 0 0 0 18 28 1 0 0 0 0 19 22 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 30 2 0 0 0 0 21 23 2 0 0 0 0 21 31 1 0 0 0 0 22 32 1 1 0 0 0 23 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 34 37 1 0 0 0 0 34 56 1 0 0 0 0 35 37 2 0 0 0 0 36 37 2 0 0 0 0 38 41 1 0 0 0 0 38 57 1 0 0 0 0 39 41 2 0 0 0 0 40 41 2 0 0 0 0 42 45 1 0 0 0 0 42 58 1 0 0 0 0 43 45 2 0 0 0 0 44 45 2 0 0 0 0 46 49 1 0 0 0 0 46 59 1 0 0 0 0 47 49 2 0 0 0 0 48 49 2 0 0 0 0 M CHG 2 25 -1 33 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	443.15
ALogP	-3.2806
MLogP	2.78
XLogP	1.137
HDA	9
HBD	6
Rotatable Bonds	11
TPSA	185.44
RO5 Violation	1