NPASS drugs

Drug Information

Drug ID:	NPD538
Drug Name:
Molecular Formula:	C11H14N6
Canonical SMILES:	NC(=N)N/N=C/1CCc2c1cccc2C(=N)N
Standard InCHI:	InChI=1S/C11H14N6/c12-10(13)8-3-1-2-7-6(8)4-5-9(7)16-17-11(14)15/h1-3H,4-5H2,(H3,12,13)(H4,14,15,17)/b16-9+
Standard InCHIKey:	CYPGNVSXMAUSJY-CXUHLZMHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD538

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	525
0.1-0.2	3520
0.2-0.3	12373
0.3-0.4	11711
0.4-0.5	2413
0.5-0.6	313
0.6-0.7	35
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	0.6916	NPC469330
Remote Similarity	0.6606	NPC322040
Remote Similarity	0.65	NPC98269
Remote Similarity	0.65	NPC325662
Remote Similarity	0.6442	NPC119677
Remote Similarity	0.6392	NPC219246
Remote Similarity	0.6306	NPC7067
Remote Similarity	0.6277	NPC21211
Remote Similarity	0.6263	NPC1901
Remote Similarity	0.6262	NPC258046
Remote Similarity	0.6224	NPC229235
Remote Similarity	0.621	NPC317031
Remote Similarity	0.62	NPC112609
Remote Similarity	0.62	NPC122327
Remote Similarity	0.62	NPC113000
Remote Similarity	0.6182	NPC191444
Remote Similarity	0.6179	NPC314141
Remote Similarity	0.6176	NPC290638
Remote Similarity	0.6147	NPC111233
Remote Similarity	0.6147	NPC30445
Remote Similarity	0.6139	NPC276699
Remote Similarity	0.6132	NPC104070
Remote Similarity	0.6117	NPC12857
Remote Similarity	0.6106	NPC329430
Remote Similarity	0.6091	NPC176858
Remote Similarity	0.6082	NPC6107
Remote Similarity	0.6078	NPC110264
Remote Similarity	0.6071	NPC108800
Remote Similarity	0.6061	NPC251490
Remote Similarity	0.6061	NPC263385
Remote Similarity	0.6055	NPC473031
Remote Similarity	0.6055	NPC60408
Remote Similarity	0.604	NPC299134
Remote Similarity	0.6033	NPC302790
Remote Similarity	0.6	NPC66517
Remote Similarity	0.5982	NPC470926
Remote Similarity	0.598	NPC98976
Remote Similarity	0.5979	NPC113837
Remote Similarity	0.5979	NPC289915
Remote Similarity	0.5962	NPC255345
Remote Similarity	0.596	NPC139416
Remote Similarity	0.596	NPC213570
Remote Similarity	0.596	NPC246822
Remote Similarity	0.5946	NPC470877
Remote Similarity	0.5941	NPC244738
Remote Similarity	0.5926	NPC169016
Remote Similarity	0.5922	NPC139658
Remote Similarity	0.5922	NPC271642
Remote Similarity	0.5917	NPC474695
Remote Similarity	0.5913	NPC471320
Remote Similarity	0.5913	NPC471319
Remote Similarity	0.5895	NPC150196
Remote Similarity	0.5895	NPC238023
Remote Similarity	0.5895	NPC310758
Remote Similarity	0.5893	NPC471307
Remote Similarity	0.5893	NPC121872
Remote Similarity	0.5893	NPC92689
Remote Similarity	0.5893	NPC209764
Remote Similarity	0.5893	NPC74936
Remote Similarity	0.5893	NPC141139
Remote Similarity	0.5893	NPC316108
Remote Similarity	0.5893	NPC78041
Remote Similarity	0.5893	NPC159178
Remote Similarity	0.5876	NPC32312
Remote Similarity	0.5876	NPC155172
Remote Similarity	0.5849	NPC192623
Remote Similarity	0.5842	NPC87099
Remote Similarity	0.5842	NPC193578
Remote Similarity	0.5842	NPC135433
Remote Similarity	0.5842	NPC39799
Remote Similarity	0.5842	NPC158028
Remote Similarity	0.5842	NPC226999
Remote Similarity	0.5842	NPC280135
Remote Similarity	0.5842	NPC1008
Remote Similarity	0.5833	NPC71009
Remote Similarity	0.5826	NPC108339
Remote Similarity	0.58	NPC200936
Remote Similarity	0.5798	NPC239854
Remote Similarity	0.5789	NPC147062
Remote Similarity	0.5784	NPC54269
Remote Similarity	0.5773	NPC45756
Remote Similarity	0.5772	NPC164802
Remote Similarity	0.5766	NPC262295
Remote Similarity	0.5766	NPC471638
Remote Similarity	0.5752	NPC78154
Remote Similarity	0.5748	NPC470550
Remote Similarity	0.5743	NPC72670
Remote Similarity	0.5739	NPC471309
Remote Similarity	0.5736	NPC313449
Remote Similarity	0.5729	NPC135924
Remote Similarity	0.5728	NPC258492
Remote Similarity	0.5728	NPC96835
Remote Similarity	0.5714	NPC469457
Remote Similarity	0.5714	NPC291066
Remote Similarity	0.5714	NPC264470
Remote Similarity	0.5702	NPC226438
Remote Similarity	0.5686	NPC121708
Remote Similarity	0.5686	NPC125144
Remote Similarity	0.5684	NPC64270
Remote Similarity	0.5676	NPC203076
Remote Similarity	0.5673	NPC307195
Remote Similarity	0.567	NPC29680
Remote Similarity	0.5669	NPC187036
Remote Similarity	0.5664	NPC173991
Remote Similarity	0.5648	NPC231986
Remote Similarity	0.5641	NPC25565
Remote Similarity	0.5638	NPC198841
Remote Similarity	0.5636	NPC133162
Remote Similarity	0.5625	NPC205652
Remote Similarity	0.5615	NPC192209
Remote Similarity	0.5612	NPC113670
Remote Similarity	0.5612	NPC50266
Remote Similarity	0.5612	NPC88566

Drug Structure

NPD538 OpenBabel08201723202D 24 25 0 0 0 0 0 0 0 0999 V2000 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -3.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -3.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 -0.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 0.6237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 1.1590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -4.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -4.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -2.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 -1.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 -0.1194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 1.5748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 2.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 16 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000910; DNC001269
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9576789
ChEBI
CAS Number

Drug Properties

Molecular Weight	230.13
ALogP	-0.9545
MLogP	2.01
XLogP	2.18
HDA	6
HBD	5
Rotatable Bonds	5
TPSA	124.13
RO5 Violation	0