NPASS drugs

Drug Information

Drug ID:	NPD726
Drug Name:	alinidine
Molecular Formula:	C12H13Cl2N3
Canonical SMILES:	C=CCN(c1c(Cl)cccc1Cl)C1=NCCN1
Standard InCHI:	InChI=1S/C12H13Cl2N3/c1-2-8-17(12-15-6-7-16-12)11-9(13)4-3-5-10(11)14/h2-5H,1,6-8H2,(H,15,16)
Standard InCHIKey:	OXTYVEUAQHPPMV-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD726

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	1957
0.1-0.2	11446
0.2-0.3	12203
0.3-0.4	3750
0.4-0.5	1349
0.5-0.6	171
0.6-0.7	12
0.7-0.8	2
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	0.7869	NPC125416
Intermediate Similarity	0.7034	NPC317642
Remote Similarity	0.6667	NPC474430
Remote Similarity	0.6594	NPC469949
Remote Similarity	0.6549	NPC134825
Remote Similarity	0.6356	NPC240134
Remote Similarity	0.6299	NPC313362
Remote Similarity	0.6293	NPC229477
Remote Similarity	0.6194	NPC288232
Remote Similarity	0.6165	NPC314141
Remote Similarity	0.6148	NPC7067
Remote Similarity	0.6032	NPC316435
Remote Similarity	0.6031	NPC164802
Remote Similarity	0.6029	NPC313673
Remote Similarity	0.5972	NPC321053
Remote Similarity	0.5954	NPC20322
Remote Similarity	0.5926	NPC296163
Remote Similarity	0.5909	NPC77294
Remote Similarity	0.5903	NPC145754
Remote Similarity	0.5867	NPC216159
Remote Similarity	0.5859	NPC326792
Remote Similarity	0.5833	NPC252794
Remote Similarity	0.5816	NPC475915
Remote Similarity	0.58	NPC325599
Remote Similarity	0.576	NPC322040
Remote Similarity	0.576	NPC469330
Remote Similarity	0.5755	NPC192209
Remote Similarity	0.5725	NPC469974
Remote Similarity	0.5714	NPC108339
Remote Similarity	0.5702	NPC301874
Remote Similarity	0.5693	NPC187036
Remote Similarity	0.5692	NPC291610
Remote Similarity	0.5679	NPC115049
Remote Similarity	0.5669	NPC204141
Remote Similarity	0.5669	NPC471319
Remote Similarity	0.5669	NPC471320
Remote Similarity	0.5659	NPC75496
Remote Similarity	0.5638	NPC476687
Remote Similarity	0.5638	NPC476685
Remote Similarity	0.5638	NPC476689
Remote Similarity	0.5625	NPC271732
Remote Similarity	0.561	NPC297532

Drug Structure

External Identifiers

TTD	DIB003371
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	269.05
ALogP	1.5372
MLogP	2.23
XLogP	3.574
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	27.63
RO5 Violation	0