NPASS drugs

Drug Information

Drug ID:	NPD986
Drug Name:	CI-1002
Molecular Formula:	C13H14Cl2N2
Canonical SMILES:	Clc1cc2N=C3CCCCCN3Cc2c(c1)Cl
Standard InCHI:	InChI=1S/C13H14Cl2N2/c14-9-6-11(15)10-8-17-5-3-1-2-4-13(17)16-12(10)7-9/h6-7H,1-5,8H2
Standard InCHIKey:	WTPSHLVHJOJDIF-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD986

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	1025
0.1-0.2	10524
0.2-0.3	12665
0.3-0.4	4535
0.4-0.5	1774
0.5-0.6	341
0.6-0.7	22
0.7-0.8	4
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	0.7934	NPC164802
Intermediate Similarity	0.7099	NPC288232
Intermediate Similarity	0.7059	NPC283130
Intermediate Similarity	0.7059	NPC328683
Remote Similarity	0.6761	NPC226662
Remote Similarity	0.6715	NPC317564
Remote Similarity	0.6692	NPC77294
Remote Similarity	0.6667	NPC207428
Remote Similarity	0.6575	NPC313352
Remote Similarity	0.6567	NPC314141
Remote Similarity	0.6567	NPC296163
Remote Similarity	0.6486	NPC325599
Remote Similarity	0.6444	NPC187036
Remote Similarity	0.6419	NPC300299
Remote Similarity	0.6377	NPC313449
Remote Similarity	0.6377	NPC192209
Remote Similarity	0.6312	NPC476464
Remote Similarity	0.6231	NPC291610
Remote Similarity	0.621	NPC78154
Remote Similarity	0.6209	NPC32002
Remote Similarity	0.6209	NPC315348
Remote Similarity	0.6187	NPC125416
Remote Similarity	0.6127	NPC471609
Remote Similarity	0.6115	NPC324445
Remote Similarity	0.6054	NPC476950
Remote Similarity	0.6	NPC2823
Remote Similarity	0.5986	NPC264580
Remote Similarity	0.5974	NPC83214
Remote Similarity	0.5956	NPC302790
Remote Similarity	0.5946	NPC469949
Remote Similarity	0.594	NPC471310
Remote Similarity	0.5938	NPC469330
Remote Similarity	0.5935	NPC207554
Remote Similarity	0.5871	NPC125746
Remote Similarity	0.5867	NPC9856
Remote Similarity	0.5845	NPC313673
Remote Similarity	0.584	NPC262295
Remote Similarity	0.5839	NPC478079
Remote Similarity	0.5818	NPC84317
Remote Similarity	0.5816	NPC205652
Remote Similarity	0.5814	NPC7067
Remote Similarity	0.5814	NPC322040
Remote Similarity	0.5793	NPC471132
Remote Similarity	0.5789	NPC476687
Remote Similarity	0.5789	NPC476689
Remote Similarity	0.5789	NPC476685
Remote Similarity	0.5769	NPC108339
Remote Similarity	0.5752	NPC101165
Remote Similarity	0.5749	NPC154478
Remote Similarity	0.5749	NPC477591
Remote Similarity	0.5748	NPC240134
Remote Similarity	0.5723	NPC473868
Remote Similarity	0.5723	NPC63157
Remote Similarity	0.5714	NPC316435
Remote Similarity	0.5714	NPC184437
Remote Similarity	0.5704	NPC474430
Remote Similarity	0.5704	NPC178681
Remote Similarity	0.5694	NPC148140
Remote Similarity	0.5686	NPC22079
Remote Similarity	0.568	NPC88970
Remote Similarity	0.5669	NPC111233
Remote Similarity	0.5655	NPC81561
Remote Similarity	0.5638	NPC46358
Remote Similarity	0.563	NPC98976
Remote Similarity	0.5625	NPC476454
Remote Similarity	0.562	NPC313810
Remote Similarity	0.5616	NPC54102
Remote Similarity	0.5616	NPC162689
Remote Similarity	0.5616	NPC291962
Remote Similarity	0.5616	NPC177684
Remote Similarity	0.5615	NPC108800
Remote Similarity	0.5614	NPC471130
Remote Similarity	0.5606	NPC471319
Remote Similarity	0.5606	NPC471320
Remote Similarity	0.5605	NPC122553

Drug Structure

External Identifiers

TTD	DIB016636
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	268.05
ALogP	0.206
MLogP	2.45
XLogP	3.729
HDA	2
HBD	0
Rotatable Bonds	2
TPSA	15.6
RO5 Violation	0