NPASS drugs

Drug Information

Drug ID:	NPD2477
Drug Name:	Anastrozole
Molecular Formula:	C17H19N5
Canonical SMILES:	N#CC(c1cc(cc(c1)C(C#N)(C)C)Cn1ncnc1)(C)C
Standard InCHI:	InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
Standard InCHIKey:	YBBLVLTVTVSKRW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2477

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	568
0.1-0.2	3725
0.2-0.3	14665
0.3-0.4	9755
0.4-0.5	1982
0.5-0.6	189
0.6-0.7	5
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.871	NPC52764
Remote Similarity	0.619	NPC471319
Remote Similarity	0.619	NPC471320
Remote Similarity	0.6101	NPC469975
Remote Similarity	0.6032	NPC469330
Remote Similarity	0.6032	NPC322040
Remote Similarity	0.5984	NPC108339
Remote Similarity	0.5812	NPC271642
Remote Similarity	0.5748	NPC470926
Remote Similarity	0.5746	NPC469974
Remote Similarity	0.5742	NPC150259
Remote Similarity	0.5726	NPC98976
Remote Similarity	0.5723	NPC300238
Remote Similarity	0.5704	NPC474695
Remote Similarity	0.5702	NPC231986
Remote Similarity	0.5665	NPC317054
Remote Similarity	0.561	NPC104070
Remote Similarity	0.56	NPC145754

Drug Structure

NPD2477 OpenBabel08211702172D 22 23 0 0 0 0 0 0 0 0999 V2000 5.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 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 -1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 4.3301 -0.5000 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 4.3301 -2.5000 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 -1.0827 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 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 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 13 1 0 0 0 0 6 15 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 9 18 3 0 0 0 0 10 17 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 14 16 1 0 0 0 0 15 17 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000627
DrugBank	DB01217
ChEMBL	CHEMBL1399
IUPHAR/BPS	5137
PharmaGKB	PA448432
KEGG Drug	D00960
PubChem CID	2187
ChEBI	2704
CAS Number	120511-73-1

Drug Properties

Molecular Weight	293.16
ALogP	1.9226
MLogP	2.78
XLogP	1.885
HDA	5
HBD	0
Rotatable Bonds	8
TPSA	78.29
RO5 Violation	0