NPASS drugs

Drug Information

Drug ID:	NPD9429
Drug Name:	DHAC
Molecular Formula:	C8H14N4O5
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CNC(=N)N=C1O
Standard InCHI:	InChI=1S/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)/t3-,4-,5-,6-/m1/s1
Standard InCHIKey:	LJIRBXZDQGQUOO-KVTDHHQDSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9429

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	169
0.1-0.2	14660
0.2-0.3	13742
0.3-0.4	1704
0.4-0.5	394
0.5-0.6	164
0.6-0.7	44
0.7-0.8	12
0.8-0.85	1
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	0.8421	NPC315806
Intermediate Similarity	0.7791	NPC62927
Intermediate Similarity	0.7791	NPC190334
Intermediate Similarity	0.7701	NPC328806
Intermediate Similarity	0.7654	NPC329077
Intermediate Similarity	0.7442	NPC229249
Intermediate Similarity	0.7204	NPC6166
Intermediate Similarity	0.7204	NPC226769
Intermediate Similarity	0.7204	NPC280946
Intermediate Similarity	0.7128	NPC90240
Intermediate Similarity	0.7128	NPC120887
Intermediate Similarity	0.7083	NPC328914
Intermediate Similarity	0.7053	NPC328779
Remote Similarity	0.697	NPC314398
Remote Similarity	0.697	NPC239705
Remote Similarity	0.697	NPC314413
Remote Similarity	0.6941	NPC325902
Remote Similarity	0.69	NPC189854
Remote Similarity	0.69	NPC92874
Remote Similarity	0.69	NPC62845
Remote Similarity	0.69	NPC166242
Remote Similarity	0.69	NPC322449
Remote Similarity	0.6889	NPC89051
Remote Similarity	0.6889	NPC43246
Remote Similarity	0.6832	NPC325900
Remote Similarity	0.6832	NPC10897
Remote Similarity	0.6813	NPC210456
Remote Similarity	0.6813	NPC163352
Remote Similarity	0.6737	NPC329384
Remote Similarity	0.6667	NPC315063
Remote Similarity	0.6556	NPC106780
Remote Similarity	0.6484	NPC71339
Remote Similarity	0.6484	NPC112842
Remote Similarity	0.6444	NPC319753
Remote Similarity	0.6413	NPC325723
Remote Similarity	0.6392	NPC36985
Remote Similarity	0.6392	NPC17892
Remote Similarity	0.6327	NPC73765
Remote Similarity	0.6327	NPC283698
Remote Similarity	0.6327	NPC317639
Remote Similarity	0.6264	NPC242077
Remote Similarity	0.6234	NPC293551
Remote Similarity	0.6146	NPC171116
Remote Similarity	0.6111	NPC57436
Remote Similarity	0.6111	NPC121479
Remote Similarity	0.6082	NPC324390
Remote Similarity	0.6071	NPC316445
Remote Similarity	0.6036	NPC259586
Remote Similarity	0.6026	NPC65832
Remote Similarity	0.6026	NPC10262
Remote Similarity	0.6026	NPC311668
Remote Similarity	0.602	NPC327344
Remote Similarity	0.602	NPC322594
Remote Similarity	0.602	NPC320249
Remote Similarity	0.6	NPC469363
Remote Similarity	0.6	NPC314968
Remote Similarity	0.6	NPC314772
Remote Similarity	0.5982	NPC222481
Remote Similarity	0.5982	NPC470621
Remote Similarity	0.5982	NPC313813
Remote Similarity	0.5979	NPC109188
Remote Similarity	0.5974	NPC275727
Remote Similarity	0.5926	NPC8087
Remote Similarity	0.5926	NPC62507
Remote Similarity	0.59	NPC324516
Remote Similarity	0.59	NPC318166
Remote Similarity	0.5888	NPC329277
Remote Similarity	0.5882	NPC34291
Remote Similarity	0.5882	NPC126664
Remote Similarity	0.587	NPC83248
Remote Similarity	0.587	NPC100204
Remote Similarity	0.5862	NPC285014
Remote Similarity	0.5862	NPC28959
Remote Similarity	0.5862	NPC299603
Remote Similarity	0.5862	NPC255535
Remote Similarity	0.5862	NPC137554
Remote Similarity	0.5854	NPC218150
Remote Similarity	0.5854	NPC69669
Remote Similarity	0.5854	NPC2432
Remote Similarity	0.5854	NPC306462
Remote Similarity	0.5854	NPC150680
Remote Similarity	0.5854	NPC319221
Remote Similarity	0.5854	NPC22774
Remote Similarity	0.5843	NPC474467
Remote Similarity	0.5833	NPC69798
Remote Similarity	0.5833	NPC116377
Remote Similarity	0.5833	NPC101746
Remote Similarity	0.5833	NPC473952
Remote Similarity	0.5833	NPC77191
Remote Similarity	0.5833	NPC315980
Remote Similarity	0.5772	NPC324009
Remote Similarity	0.576	NPC61198
Remote Similarity	0.5747	NPC473710
Remote Similarity	0.5747	NPC475694
Remote Similarity	0.5732	NPC474014
Remote Similarity	0.5732	NPC57846
Remote Similarity	0.5732	NPC30126
Remote Similarity	0.5714	NPC471892
Remote Similarity	0.5714	NPC223386
Remote Similarity	0.5714	NPC233034
Remote Similarity	0.5714	NPC75435
Remote Similarity	0.5714	NPC471780
Remote Similarity	0.5714	NPC142290
Remote Similarity	0.5714	NPC198341
Remote Similarity	0.5714	NPC474928
Remote Similarity	0.5698	NPC471418
Remote Similarity	0.5684	NPC165119
Remote Similarity	0.568	NPC262926
Remote Similarity	0.5679	NPC193593
Remote Similarity	0.5679	NPC290106
Remote Similarity	0.5679	NPC76726
Remote Similarity	0.5679	NPC143809
Remote Similarity	0.5647	NPC303798
Remote Similarity	0.5647	NPC286851
Remote Similarity	0.5641	NPC272396
Remote Similarity	0.5636	NPC155087
Remote Similarity	0.5636	NPC149843
Remote Similarity	0.5635	NPC320818
Remote Similarity	0.5632	NPC268922
Remote Similarity	0.5618	NPC474468

Drug Structure

NPD9429 OpenBabel08211713352D 23 24 0 0 1 0 0 0 0 0999 V2000 3.4432 -0.7319 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 2.4487 -0.8364 0.0000 C 0 0 2 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 0.9706 -1.4945 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 -1.7321 0.0000 0.0000 N 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 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 -2.1637 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 1.7796 -0.0933 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 -2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 -2.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 -3.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4353 -3.1418 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 13 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 1 1 6 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 1 0 0 0 5 6 1 0 0 0 0 5 15 1 1 0 0 0 6 12 1 6 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 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 16 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004455
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	246.10
ALogP	-2.2158
MLogP	1.35
XLogP	-1.002
HDA	9
HBD	6
Rotatable Bonds	6
TPSA	141.63
RO5 Violation	1