NPASS drugs

Drug Information

Drug ID:	NPD1863
Drug Name:
Molecular Formula:	C16H12BrN5
Canonical SMILES:	N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(cc1)Br
Standard InCHI:	InChI=1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2
Standard InCHIKey:	GGPPBTSXFROGAE-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1863

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	1035
0.1-0.2	11072
0.2-0.3	12705
0.3-0.4	3742
0.4-0.5	1939
0.5-0.6	380
0.6-0.7	16
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	0.7569	NPC52764
Remote Similarity	0.6437	NPC17751
Remote Similarity	0.638	NPC316811
Remote Similarity	0.625	NPC280864
Remote Similarity	0.623	NPC307191
Remote Similarity	0.6167	NPC477611
Remote Similarity	0.6163	NPC141926
Remote Similarity	0.6163	NPC232798
Remote Similarity	0.6162	NPC108011
Remote Similarity	0.6158	NPC2165
Remote Similarity	0.6133	NPC280297
Remote Similarity	0.6102	NPC247987
Remote Similarity	0.6093	NPC288232
Remote Similarity	0.6067	NPC274229
Remote Similarity	0.6061	NPC150259
Remote Similarity	0.6054	NPC164802
Remote Similarity	0.6037	NPC267508
Remote Similarity	0.5988	NPC2272
Remote Similarity	0.5978	NPC195507
Remote Similarity	0.5972	NPC291610
Remote Similarity	0.5965	NPC316069
Remote Similarity	0.5943	NPC34844
Remote Similarity	0.5938	NPC75999
Remote Similarity	0.5934	NPC82331
Remote Similarity	0.5924	NPC474958
Remote Similarity	0.5872	NPC143872
Remote Similarity	0.587	NPC317054
Remote Similarity	0.5868	NPC251722
Remote Similarity	0.5868	NPC314102
Remote Similarity	0.5858	NPC230002
Remote Similarity	0.5858	NPC279081
Remote Similarity	0.5855	NPC304187
Remote Similarity	0.5855	NPC477167
Remote Similarity	0.5855	NPC477166
Remote Similarity	0.5855	NPC473342
Remote Similarity	0.5843	NPC300238
Remote Similarity	0.5838	NPC114209
Remote Similarity	0.5833	NPC149265
Remote Similarity	0.5793	NPC282398
Remote Similarity	0.5792	NPC97343
Remote Similarity	0.5774	NPC125746
Remote Similarity	0.5754	NPC6436
Remote Similarity	0.5752	NPC296163
Remote Similarity	0.5752	NPC187036
Remote Similarity	0.5751	NPC231536
Remote Similarity	0.5723	NPC48564
Remote Similarity	0.5723	NPC182570
Remote Similarity	0.5723	NPC265605
Remote Similarity	0.5691	NPC470203
Remote Similarity	0.569	NPC288838
Remote Similarity	0.5667	NPC434
Remote Similarity	0.5663	NPC474180
Remote Similarity	0.5663	NPC188821
Remote Similarity	0.5652	NPC46358
Remote Similarity	0.565	NPC469975
Remote Similarity	0.5649	NPC235843
Remote Similarity	0.5647	NPC169433
Remote Similarity	0.5644	NPC145754
Remote Similarity	0.5635	NPC122141
Remote Similarity	0.5635	NPC470204
Remote Similarity	0.5633	NPC91958
Remote Similarity	0.5621	NPC96102
Remote Similarity	0.5617	NPC27740
Remote Similarity	0.5615	NPC471579
Remote Similarity	0.5605	NPC313449
Remote Similarity	0.5605	NPC192209
Remote Similarity	0.5604	NPC225018

Drug Structure

NPD1863 OpenBabel08211701392D 22 24 0 0 0 0 0 0 0 0999 V2000 4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 4.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 2.3364 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 5.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 14 2 0 0 0 0 2 6 2 0 0 0 0 2 14 1 0 0 0 0 3 7 1 0 0 0 0 3 13 2 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 18 3 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 19 2 0 0 0 0 11 21 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 15 17 1 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004040
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	177865
ChEBI
CAS Number

Drug Properties

Molecular Weight	353.03
ALogP	0.9615
MLogP	2.56
XLogP	3.849
HDA	5
HBD	0
Rotatable Bonds	5
TPSA	57.74
RO5 Violation	0