NPASS drugs

Drug Information

Drug ID:	NPD4055
Drug Name:	ZD-6126
Molecular Formula:	C20H24NO8P
Canonical SMILES:	COc1c2c(CC[C@@H](c3c2ccc(c3)OP(=O)(O)O)N=C(O)C)cc(c1OC)OC
Standard InCHI:	"InChI=1S/C20H24NO8P/c1-11(22)21-16-8-5-12-9-17(26-2)19(27-3)20(28-4)18(12)14-7-6-13(10-15(14)16)29-30(23,24)25/h6-7,9-10,16H,5,8H2,1-4H3,(H,21,22)(H2,23,24,25)/t16-/m0/s1"
Standard InCHIKey:	UGBMEXLBFDAOGL-INIZCTEOSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4055

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	113364
0.1-0.2	93319
0.2-0.3	4868
0.3-0.4	161
0.4-0.5	17
0.5-0.6	7
0.6-0.7	4
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	0.6984	NPC108957
Remote Similarity	0.6984	NPC14005
Remote Similarity	0.6984	NPC226941
Remote Similarity	0.6667	NPC49550
Remote Similarity	0.5915	NPC120215
Remote Similarity	0.5915	NPC189782
Remote Similarity	0.5588	NPC44642
Remote Similarity	0.5211	NPC66678
Remote Similarity	0.5176	NPC54962
Remote Similarity	0.5139	NPC202839
Remote Similarity	0.5059	NPC219475

Drug Structure

NPD4055 OpenBabel08211704332D 33 35 0 0 1 0 0 0 0 0999 V2000 0.1169 -2.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 -4.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8392 -1.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5945 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 -4.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 -4.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -4.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 -3.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 -3.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 -3.9888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4788 -3.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5289 -2.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1841 -2.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 -2.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -4.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 -3.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4537 -3.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8642 -1.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9144 -1.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 -3.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 21 2 3 0 0 0 11 22 1 0 0 0 0 12 18 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 6 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 22 31 1 0 0 0 0 23 30 1 0 0 0 0 23 32 1 0 0 0 0 24 30 1 0 0 0 0 24 33 1 0 0 0 0 25 30 2 0 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013123
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	437.12
ALogP	-1.0113
MLogP	2.56
XLogP	1.141
HDA	5
HBD	3
Rotatable Bonds	13
TPSA	136.85
RO5 Violation	0