NPASS drugs

Drug Information

Drug ID:	NPD285
Drug Name:	CS-92
Molecular Formula:	C10H14N6O3
Canonical SMILES:	OC[C@H]1O[C@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=N)nc1O
Standard InCHI:	InChI=1S/C10H14N6O3/c1-5-3-16(10(18)13-9(5)11)8-2-6(14-15-12)7(4-17)19-8/h3,6-8,17H,2,4H2,1H3,(H2,11,13,18)/t6-,7+,8+/m0/s1
Standard InCHIKey:	GZSDAHQGNUAEBC-XLPZGREQSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD285

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	48
0.1-0.2	9613
0.2-0.3	17516
0.3-0.4	2980
0.4-0.5	636
0.5-0.6	68
0.6-0.7	13
0.7-0.8	15
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.875	NPC328806
Intermediate Similarity	0.7889	NPC229249
Intermediate Similarity	0.7826	NPC190334
Intermediate Similarity	0.7826	NPC62927
Intermediate Similarity	0.7327	NPC328914
Intermediate Similarity	0.7273	NPC6166
Intermediate Similarity	0.7273	NPC226769
Intermediate Similarity	0.7273	NPC280946
Intermediate Similarity	0.72	NPC90240
Intermediate Similarity	0.72	NPC120887
Intermediate Similarity	0.7172	NPC329384
Intermediate Similarity	0.7129	NPC328779
Intermediate Similarity	0.7128	NPC71339
Intermediate Similarity	0.7128	NPC112842
Intermediate Similarity	0.7083	NPC163352
Intermediate Similarity	0.7083	NPC210456
Remote Similarity	0.6778	NPC315806
Remote Similarity	0.6768	NPC171116
Remote Similarity	0.6634	NPC327344
Remote Similarity	0.6505	NPC324516
Remote Similarity	0.6505	NPC318166
Remote Similarity	0.6379	NPC313813
Remote Similarity	0.6327	NPC106780
Remote Similarity	0.63	NPC89051
Remote Similarity	0.63	NPC43246
Remote Similarity	0.625	NPC245534
Remote Similarity	0.6146	NPC325902
Remote Similarity	0.6117	NPC315063
Remote Similarity	0.6042	NPC329077
Remote Similarity	0.5969	NPC318142
Remote Similarity	0.5938	NPC469972
Remote Similarity	0.5929	NPC166242
Remote Similarity	0.5929	NPC322449
Remote Similarity	0.5929	NPC92874
Remote Similarity	0.5929	NPC62845
Remote Similarity	0.5929	NPC189854
Remote Similarity	0.5905	NPC324390
Remote Similarity	0.59	NPC319753
Remote Similarity	0.59	NPC242077
Remote Similarity	0.5888	NPC17892
Remote Similarity	0.5888	NPC36985
Remote Similarity	0.5877	NPC325900
Remote Similarity	0.5877	NPC10897
Remote Similarity	0.5849	NPC322594
Remote Similarity	0.5849	NPC320249
Remote Similarity	0.5841	NPC314398
Remote Similarity	0.5841	NPC314413
Remote Similarity	0.5841	NPC239705
Remote Similarity	0.5833	NPC73765
Remote Similarity	0.5833	NPC283698
Remote Similarity	0.5833	NPC317639
Remote Similarity	0.5728	NPC325723
Remote Similarity	0.5657	NPC314968
Remote Similarity	0.5657	NPC314772
Remote Similarity	0.5639	NPC320818
Remote Similarity	0.5635	NPC325750

Drug Structure

NPD285 OpenBabel08201723122D 22 23 0 0 1 0 0 0 0 0999 V2000 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 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 2.3554 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -0.8364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 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 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -2.3499 0.0000 N 0 5 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 3.4432 -0.7319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -1.5409 0.0000 N 0 3 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 3.3500 -2.7205 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 0.9706 -1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7567 -3.6341 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 5 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 6 0 0 0 7 4 1 1 0 0 0 7 19 1 0 0 0 0 8 2 1 1 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 14 15 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M CHG 2 12 -1 15 1 M END $$$$

External Identifiers

TTD	DIB003662
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	266.11
ALogP	-3.7308
MLogP	1.57
XLogP	0.65
HDA	8
HBD	3
Rotatable Bonds	6
TPSA	101.5
RO5 Violation	0