NPASS drugs

Drug Information

Drug ID:	NPD525
Drug Name:
Molecular Formula:	C11H14ClN3O2
Canonical SMILES:	ONC=Nc1ccc(c(c1)Cl)N1CCOCC1
Standard InCHI:	InChI=1S/C11H14ClN3O2/c12-10-7-9(13-8-14-16)1-2-11(10)15-3-5-17-6-4-15/h1-2,7-8,16H,3-6H2,(H,13,14)
Standard InCHIKey:	ZTXADXBIGLLOFX-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD525

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	196
0.1-0.2	9273
0.2-0.3	13907
0.3-0.4	4823
0.4-0.5	2437
0.5-0.6	242
0.6-0.7	12
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	NPC313810
Remote Similarity	0.6618	NPC125416
Remote Similarity	0.6535	NPC316435
Remote Similarity	0.6419	NPC313352
Remote Similarity	0.6385	NPC474430
Remote Similarity	0.621	NPC240134
Remote Similarity	0.6165	NPC313362
Remote Similarity	0.6116	NPC134825
Remote Similarity	0.6084	NPC316582
Remote Similarity	0.6081	NPC321053
Remote Similarity	0.6016	NPC229477
Remote Similarity	0.6014	NPC469949
Remote Similarity	0.5959	NPC283130
Remote Similarity	0.5959	NPC328683
Remote Similarity	0.594	NPC291610
Remote Similarity	0.5909	NPC325599
Remote Similarity	0.5862	NPC317564
Remote Similarity	0.582	NPC307456
Remote Similarity	0.5783	NPC476464
Remote Similarity	0.5769	NPC476483
Remote Similarity	0.5746	NPC326792
Remote Similarity	0.5726	NPC15839
Remote Similarity	0.5724	NPC228515
Remote Similarity	0.5714	NPC301874
Remote Similarity	0.5706	NPC321617
Remote Similarity	0.5683	NPC164802
Remote Similarity	0.5672	NPC75496
Remote Similarity	0.566	NPC315348
Remote Similarity	0.566	NPC32002
Remote Similarity	0.5633	NPC471312
Remote Similarity	0.5625	NPC288232
Remote Similarity	0.5625	NPC297532
Remote Similarity	0.5612	NPC20322

Drug Structure

External Identifiers

TTD	DNCL001726
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9816527
ChEBI
CAS Number

Drug Properties

Molecular Weight	255.08
ALogP	-0.356
MLogP	2.01
XLogP	1.408
HDA	3
HBD	2
Rotatable Bonds	5
TPSA	57.09
RO5 Violation	0