NPASS drugs

Drug Information

Drug ID:	NPD504
Drug Name:	Azd1446
Molecular Formula:	C11H13ClN2O2
Canonical SMILES:	O=C(c1ccc(o1)Cl)N1CC2C(C1)CNC2
Standard InCHI:	InChI=1S/C11H13ClN2O2/c12-10-2-1-9(16-10)11(15)14-5-7-3-13-4-8(7)6-14/h1-2,7-8,13H,3-6H2
Standard InCHIKey:	GTUIQNHJSXQMKW-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD504

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	319
0.1-0.2	5390
0.2-0.3	7672
0.3-0.4	9950
0.4-0.5	7200
0.5-0.6	353
0.6-0.7	5
0.7-0.8	1
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
Intermediate Similarity	0.761	NPC325857
Remote Similarity	0.6629	NPC320751
Remote Similarity	0.6322	NPC471646
Remote Similarity	0.6322	NPC471647
Remote Similarity	0.6044	NPC471649
Remote Similarity	0.6	NPC235194
Remote Similarity	0.592	NPC238412
Remote Similarity	0.5872	NPC266425
Remote Similarity	0.5856	NPC214239
Remote Similarity	0.5846	NPC197335
Remote Similarity	0.5817	NPC217226
Remote Similarity	0.5816	NPC314659
Remote Similarity	0.5789	NPC471651
Remote Similarity	0.5773	NPC122886
Remote Similarity	0.5769	NPC298087
Remote Similarity	0.5756	NPC100863
Remote Similarity	0.5729	NPC471648
Remote Similarity	0.5729	NPC87391
Remote Similarity	0.5721	NPC223384
Remote Similarity	0.5706	NPC160747
Remote Similarity	0.5699	NPC470708
Remote Similarity	0.5678	NPC128683
Remote Similarity	0.5676	NPC119669
Remote Similarity	0.5672	NPC471650
Remote Similarity	0.5654	NPC471652
Remote Similarity	0.5633	NPC219969
Remote Similarity	0.5632	NPC11173
Remote Similarity	0.5606	NPC270301
Remote Similarity	0.56	NPC299806

Drug Structure

External Identifiers

TTD	DIB013153
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	240.07
ALogP	-1.2414
MLogP	2.12
XLogP	0.714
HDA	3
HBD	1
Rotatable Bonds	3
TPSA	45.48
RO5 Violation	0