NPASS drugs

Drug Information

Drug ID:	NPD2294
Drug Name:	Letrozole
Molecular Formula:	C17H11N5
Canonical SMILES:	N#Cc1ccc(cc1)C(n1cncn1)c1ccc(cc1)C#N
Standard InCHI:	InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
Standard InCHIKey:	HPJKCIUCZWXJDR-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2294

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	724
0.1-0.2	6574
0.2-0.3	12923
0.3-0.4	8379
0.4-0.5	2079
0.5-0.6	206
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	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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC52764
Remote Similarity	0.6226	NPC469975
Remote Similarity	0.6142	NPC108339
Remote Similarity	0.6063	NPC322040
Remote Similarity	0.6015	NPC469974
Remote Similarity	0.5969	NPC471319
Remote Similarity	0.5969	NPC471320
Remote Similarity	0.5906	NPC470926
Remote Similarity	0.5839	NPC164802
Remote Similarity	0.578	NPC317054
Remote Similarity	0.5772	NPC119677
Remote Similarity	0.5769	NPC329430
Remote Similarity	0.5738	NPC231986
Remote Similarity	0.5726	NPC169016
Remote Similarity	0.5692	NPC469330
Remote Similarity	0.5669	NPC150259
Remote Similarity	0.5664	NPC288232
Remote Similarity	0.5644	NPC114209
Remote Similarity	0.563	NPC98976
Remote Similarity	0.563	NPC239854
Remote Similarity	0.562	NPC474695

Drug Structure

NPD2294 OpenBabel08211702172D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.5981 -1.5000 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 1.7321 -3.0000 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 -1.7321 -1.0000 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 0.8660 -2.5000 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 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 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 2.5981 -2.5000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 2 0 0 0 0 2 6 2 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 14 2 0 0 0 0 4 8 2 0 0 0 0 4 14 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 18 3 0 0 0 0 10 14 1 0 0 0 0 10 19 3 0 0 0 0 11 20 1 0 0 0 0 11 21 2 0 0 0 0 12 20 2 0 0 0 0 12 22 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000626
DrugBank	DB01006
ChEMBL	CHEMBL1444
IUPHAR/BPS	5209
PharmaGKB	PA450196
KEGG Drug	D00964
PubChem CID	3902
ChEBI	6413
CAS Number	112809-51-5

Drug Properties

Molecular Weight	285.10
ALogP	0.0322
MLogP	2.78
XLogP	3.014
HDA	5
HBD	0
Rotatable Bonds	3
TPSA	78.29
RO5 Violation	0