NPASS drugs

Drug Information

Drug ID:	NPD637
Drug Name:	IGF-2 receptor modulators (cancer), EpiCept
Molecular Formula:	C11H5Cl2N3OS
Canonical SMILES:	Clc1ccc(nc1)c1noc(n1)c1sccc1Cl
Standard InCHI:	InChI=1S/C11H5Cl2N3OS/c12-6-1-2-8(14-5-6)10-15-11(17-16-10)9-7(13)3-4-18-9/h1-5H
Standard InCHIKey:	QLWZGYISUDNRSA-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD637

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	2283
0.1-0.2	10573
0.2-0.3	13362
0.3-0.4	2234
0.4-0.5	2013
0.5-0.6	417
0.6-0.7	8
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	0.6475	NPC41982
Remote Similarity	0.613	NPC134079
Remote Similarity	0.6114	NPC206251
Remote Similarity	0.6114	NPC74382
Remote Similarity	0.6062	NPC39092
Remote Similarity	0.6041	NPC50511
Remote Similarity	0.6025	NPC471603
Remote Similarity	0.6008	NPC469308
Remote Similarity	0.5956	NPC317054
Remote Similarity	0.5948	NPC224327
Remote Similarity	0.5882	NPC315822
Remote Similarity	0.588	NPC472289
Remote Similarity	0.587	NPC282247
Remote Similarity	0.5861	NPC116555
Remote Similarity	0.5826	NPC143325
Remote Similarity	0.5824	NPC178664
Remote Similarity	0.5822	NPC91895
Remote Similarity	0.5813	NPC85273
Remote Similarity	0.5752	NPC32534
Remote Similarity	0.5745	NPC188104
Remote Similarity	0.574	NPC48192
Remote Similarity	0.5735	NPC63109
Remote Similarity	0.5714	NPC74619
Remote Similarity	0.5714	NPC150447
Remote Similarity	0.5697	NPC274982
Remote Similarity	0.5682	NPC471614
Remote Similarity	0.5677	NPC316756
Remote Similarity	0.5676	NPC116622
Remote Similarity	0.5675	NPC267811
Remote Similarity	0.5673	NPC472259
Remote Similarity	0.5664	NPC130570
Remote Similarity	0.5642	NPC471615
Remote Similarity	0.5639	NPC171393
Remote Similarity	0.5639	NPC295452
Remote Similarity	0.5636	NPC472260
Remote Similarity	0.5635	NPC62995
Remote Similarity	0.5625	NPC25899
Remote Similarity	0.5614	NPC476518

Drug Structure

External Identifiers

TTD	DIB009861
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	296.95
ALogP	1.9251
MLogP	1.9
XLogP	3.379
HDA	2
HBD	0
Rotatable Bonds	4
TPSA	80.05
RO5 Violation	0