NPASS drugs

Drug Information

Drug ID:	NPD621
Drug Name:	LY-274614
Molecular Formula:	C11H20NO5P
Canonical SMILES:	OC(=O)[C@H]1NC[C@H]2[C@@H](C1)C[C@H](CC2)CP(=O)(O)O
Standard InCHI:	InChI=1S/C11H20NO5P/c13-11(14)10-4-9-3-7(6-18(15,16)17)1-2-8(9)5-12-10/h7-10,12H,1-6H2,(H,13,14)(H2,15,16,17)/t7-,8-,9+,10-/m0/s1
Standard InCHIKey:	STIRHCNEGQQBOY-QEYWKRMJSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD621

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	74
0.1-0.2	1335
0.2-0.3	16187
0.3-0.4	10253
0.4-0.5	2836
0.5-0.6	195
0.6-0.7	10
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 Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6667	NPC64250
Remote Similarity	0.6667	NPC268927
Remote Similarity	0.6667	NPC276928
Remote Similarity	0.6543	NPC319279
Remote Similarity	0.6408	NPC174117
Remote Similarity	0.6364	NPC15864
Remote Similarity	0.6304	NPC477002
Remote Similarity	0.6118	NPC302188
Remote Similarity	0.6067	NPC107224
Remote Similarity	0.6044	NPC306973
Remote Similarity	0.5978	NPC185084
Remote Similarity	0.5914	NPC208657
Remote Similarity	0.5865	NPC312637
Remote Similarity	0.5842	NPC90476
Remote Similarity	0.5842	NPC69374
Remote Similarity	0.5833	NPC475340
Remote Similarity	0.5833	NPC278209
Remote Similarity	0.5789	NPC15413
Remote Similarity	0.578	NPC220111
Remote Similarity	0.5752	NPC185929
Remote Similarity	0.5728	NPC304454
Remote Similarity	0.5679	NPC50457
Remote Similarity	0.5673	NPC322966
Remote Similarity	0.5644	NPC124359
Remote Similarity	0.5619	NPC135005
Remote Similarity	0.5603	NPC473994

Drug Structure

NPD621 OpenBabel08201723202D 22 23 0 0 1 0 0 0 0 0999 V2000 -1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5000 -2.5981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -3.4641 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 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 -4.5000 -4.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -3.4641 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 1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 18 1 0 0 0 0 7 6 1 1 0 0 0 8 2 1 1 0 0 0 8 9 1 0 0 0 0 9 3 1 1 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012332
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	277.11
ALogP	-2.1554
MLogP	1.9
XLogP	-0.51
HDA	6
HBD	4
Rotatable Bonds	6
TPSA	116.67
RO5 Violation	0