NPASS drugs

Drug Information

Drug ID:	NPD194
Drug Name:
Molecular Formula:	C10H12FN5O3
Canonical SMILES:	OC[C@H]1O[C@H](C[C@@H]1F)n1cnc2c1[nH]c(=N)nc2O
Standard InCHI:	InChI=1S/C10H12FN5O3/c11-4-1-6(19-5(4)2-17)16-3-13-7-8(16)14-10(12)15-9(7)18/h3-6,17H,1-2H2,(H3,12,14,15,18)/t4-,5+,6+/m0/s1
Standard InCHIKey:	RTJUXLYUUDBAJN-KVQBGUIXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD194

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	403
0.1-0.2	22399
0.2-0.3	5133
0.3-0.4	2457
0.4-0.5	304
0.5-0.6	95
0.6-0.7	30
0.7-0.8	49
0.8-0.85	3
0.85-0.9	5
0.9-0.95	10
0.95-1	2

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
High Similarity	0.968	NPC262926
High Similarity	0.9603	NPC61198
High Similarity	0.9365	NPC324009
High Similarity	0.9291	NPC319221
High Similarity	0.9237	NPC186619
High Similarity	0.9098	NPC251233
High Similarity	0.9098	NPC211820
High Similarity	0.9098	NPC318590
High Similarity	0.903	NPC274384
High Similarity	0.903	NPC89147
High Similarity	0.903	NPC317746
High Similarity	0.903	NPC177169
High Similarity	0.8963	NPC232408
High Similarity	0.8963	NPC64705
High Similarity	0.8855	NPC320818
High Similarity	0.8722	NPC30326
High Similarity	0.856	NPC327579
Intermediate Similarity	0.8467	NPC315642
Intermediate Similarity	0.8467	NPC74306
Intermediate Similarity	0.8121	NPC14590
Intermediate Similarity	0.7958	NPC156461
Intermediate Similarity	0.7958	NPC21448
Intermediate Similarity	0.7958	NPC107374
Intermediate Similarity	0.7943	NPC229974
Intermediate Similarity	0.7929	NPC209525
Intermediate Similarity	0.7929	NPC161659
Intermediate Similarity	0.7902	NPC164665
Intermediate Similarity	0.7902	NPC189068
Intermediate Similarity	0.7847	NPC219313
Intermediate Similarity	0.7847	NPC269827
Intermediate Similarity	0.7847	NPC309832
Intermediate Similarity	0.7817	NPC314152
Intermediate Similarity	0.7801	NPC317821
Intermediate Similarity	0.7703	NPC321052
Intermediate Similarity	0.7667	NPC52238
Intermediate Similarity	0.7635	NPC211025
Intermediate Similarity	0.7635	NPC85689
Intermediate Similarity	0.7635	NPC185991
Intermediate Similarity	0.7616	NPC313754
Intermediate Similarity	0.7616	NPC54320
Intermediate Similarity	0.7616	NPC311197
Intermediate Similarity	0.7584	NPC472816
Intermediate Similarity	0.7584	NPC321814
Intermediate Similarity	0.7551	NPC121222
Intermediate Similarity	0.7533	NPC164952
Intermediate Similarity	0.7533	NPC302778
Intermediate Similarity	0.7533	NPC130586
Intermediate Similarity	0.7533	NPC212551
Intermediate Similarity	0.75	NPC239737
Intermediate Similarity	0.7483	NPC174802
Intermediate Similarity	0.745	NPC326694
Intermediate Similarity	0.745	NPC150853
Intermediate Similarity	0.7434	NPC224076
Intermediate Similarity	0.74	NPC161224
Intermediate Similarity	0.7386	NPC226245
Intermediate Similarity	0.7386	NPC316618
Intermediate Similarity	0.7383	NPC136349
Intermediate Similarity	0.7361	NPC129756
Intermediate Similarity	0.7351	NPC207633
Intermediate Similarity	0.7328	NPC313547
Intermediate Similarity	0.7278	NPC261595
Intermediate Similarity	0.7237	NPC328479
Intermediate Similarity	0.7233	NPC321458
Intermediate Similarity	0.7233	NPC324033
Intermediate Similarity	0.7165	NPC59314
Intermediate Similarity	0.7152	NPC323091
Intermediate Similarity	0.7115	NPC195140
Intermediate Similarity	0.7055	NPC33996
Intermediate Similarity	0.7054	NPC119133
Remote Similarity	0.6992	NPC41958
Remote Similarity	0.6929	NPC293163
Remote Similarity	0.6867	NPC189261
Remote Similarity	0.6835	NPC93365
Remote Similarity	0.6807	NPC326529
Remote Similarity	0.679	NPC324484
Remote Similarity	0.6769	NPC10466
Remote Similarity	0.6768	NPC290959
Remote Similarity	0.6768	NPC326082
Remote Similarity	0.6766	NPC324198
Remote Similarity	0.6766	NPC319100
Remote Similarity	0.6765	NPC63433
Remote Similarity	0.6748	NPC325906
Remote Similarity	0.6641	NPC320256
Remote Similarity	0.6607	NPC313897
Remote Similarity	0.642	NPC313514
Remote Similarity	0.6331	NPC222174
Remote Similarity	0.6312	NPC240084
Remote Similarity	0.6259	NPC180462
Remote Similarity	0.625	NPC24589
Remote Similarity	0.6236	NPC78941
Remote Similarity	0.6236	NPC282458
Remote Similarity	0.6205	NPC321393
Remote Similarity	0.6154	NPC33382
Remote Similarity	0.6139	NPC174020
Remote Similarity	0.6118	NPC168702
Remote Similarity	0.6118	NPC125659
Remote Similarity	0.6054	NPC109322
Remote Similarity	0.6053	NPC57279
Remote Similarity	0.6	NPC470141
Remote Similarity	0.5956	NPC476561
Remote Similarity	0.5947	NPC157821
Remote Similarity	0.5933	NPC144223
Remote Similarity	0.5926	NPC276373
Remote Similarity	0.5924	NPC210947
Remote Similarity	0.5921	NPC287876
Remote Similarity	0.5909	NPC51000
Remote Similarity	0.5906	NPC248007
Remote Similarity	0.5904	NPC60537
Remote Similarity	0.5895	NPC5802
Remote Similarity	0.5886	NPC185903
Remote Similarity	0.5882	NPC470138
Remote Similarity	0.5874	NPC327613
Remote Similarity	0.5855	NPC14330
Remote Similarity	0.585	NPC250178
Remote Similarity	0.5817	NPC246193
Remote Similarity	0.5813	NPC8590
Remote Similarity	0.5802	NPC327477
Remote Similarity	0.5786	NPC286696
Remote Similarity	0.5779	NPC235501
Remote Similarity	0.5775	NPC47936
Remote Similarity	0.5769	NPC126634
Remote Similarity	0.5755	NPC476099
Remote Similarity	0.5753	NPC278549
Remote Similarity	0.5732	NPC470140
Remote Similarity	0.5725	NPC273327
Remote Similarity	0.5723	NPC470139
Remote Similarity	0.5705	NPC139776
Remote Similarity	0.5705	NPC470142
Remote Similarity	0.5699	NPC103388
Remote Similarity	0.5696	NPC237812
Remote Similarity	0.5696	NPC18223
Remote Similarity	0.5695	NPC180493
Remote Similarity	0.5677	NPC25465
Remote Similarity	0.5643	NPC476562
Remote Similarity	0.5613	NPC104011

Drug Structure

NPD194 OpenBabel08201723122D 23 25 0 0 1 0 0 0 0 0999 V2000 3.8601 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9761 -2.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 -0.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0625 -1.6303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4533 -1.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5237 0.0909 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 2.4752 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7851 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 -2.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6986 -1.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 17 1 0 0 0 0 3 13 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 6 0 0 0 5 2 1 1 0 0 0 5 19 1 0 0 0 0 6 1 1 1 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 15 2 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001214
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	72183
ChEBI
CAS Number

Drug Properties

Molecular Weight	269.09
ALogP	-1.0525
MLogP	1.57
XLogP	-0.297
HDA	8
HBD	4
Rotatable Bonds	5
TPSA	115.75
RO5 Violation	0