NPASS drugs

Drug Information

Drug ID:	NPD449
Drug Name:
Molecular Formula:	C11H11Cl2N
Canonical SMILES:	Clc1ccc(cc1Cl)[C@@]12CNC[C@H]2C1
Standard InCHI:	InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2/t8-,11+/m1/s1
Standard InCHIKey:	BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD449

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	510
0.1-0.2	3396
0.2-0.3	14241
0.3-0.4	10554
0.4-0.5	1941
0.5-0.6	218
0.6-0.7	29
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	0.7627	NPC320656
Remote Similarity	0.697	NPC139658
Remote Similarity	0.6639	NPC77294
Remote Similarity	0.6636	NPC258046
Remote Similarity	0.6633	NPC229235
Remote Similarity	0.6604	NPC169016
Remote Similarity	0.6585	NPC113099
Remote Similarity	0.6535	NPC276699
Remote Similarity	0.6529	NPC313981
Remote Similarity	0.6505	NPC12857
Remote Similarity	0.6476	NPC231986
Remote Similarity	0.6436	NPC113000
Remote Similarity	0.6436	NPC112609
Remote Similarity	0.6436	NPC122327
Remote Similarity	0.6408	NPC290638
Remote Similarity	0.6316	NPC329430
Remote Similarity	0.6296	NPC133162
Remote Similarity	0.625	NPC474559
Remote Similarity	0.625	NPC325662
Remote Similarity	0.625	NPC98269
Remote Similarity	0.6228	NPC7067
Remote Similarity	0.6139	NPC219246
Remote Similarity	0.6126	NPC60408
Remote Similarity	0.6087	NPC469330
Remote Similarity	0.6083	NPC471310
Remote Similarity	0.6058	NPC98976
Remote Similarity	0.6055	NPC119677
Remote Similarity	0.6055	NPC104070
Remote Similarity	0.6019	NPC244738
Remote Similarity	0.6	NPC271642
Remote Similarity	0.5846	NPC313673
Remote Similarity	0.5816	NPC134584
Remote Similarity	0.5812	NPC322040
Remote Similarity	0.5789	NPC30445
Remote Similarity	0.5785	NPC474582
Remote Similarity	0.5776	NPC470926
Remote Similarity	0.5766	NPC474088
Remote Similarity	0.5758	NPC29680
Remote Similarity	0.5739	NPC240134
Remote Similarity	0.5726	NPC474695
Remote Similarity	0.5714	NPC471319
Remote Similarity	0.5714	NPC471320
Remote Similarity	0.5714	NPC476454
Remote Similarity	0.566	NPC299134
Remote Similarity	0.5657	NPC135924
Remote Similarity	0.5652	NPC12429
Remote Similarity	0.563	NPC475915
Remote Similarity	0.563	NPC108339
Remote Similarity	0.561	NPC327226

Drug Structure

External Identifiers

TTD	DNCL003085; DCL000779
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11658655; 11680542
ChEBI
CAS Number

Drug Properties

Molecular Weight	227.03
ALogP	0.7367
MLogP	2.34
XLogP	2.665
HDA	1
HBD	1
Rotatable Bonds	3
TPSA	12.03
RO5 Violation	0