NPASS drugs

Drug Information

Drug ID:	NPD1095
Drug Name:
Molecular Formula:	C13H19N3O3
Canonical SMILES:	ON=C(CCCCCCC(=Nc1cccnc1)O)O
Standard InCHI:	InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)
Standard InCHIKey:	PTJGLFIIZFVFJV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1095

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	207
0.1-0.2	5293
0.2-0.3	15533
0.3-0.4	5822
0.4-0.5	1965
0.5-0.6	1356
0.6-0.7	593
0.7-0.8	117
0.8-0.85	2
0.85-0.9	2
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	0.8538	NPC471313
High Similarity	0.8538	NPC471311
Intermediate Similarity	0.8284	NPC324611
Intermediate Similarity	0.8054	NPC48192
Intermediate Similarity	0.7986	NPC471312
Intermediate Similarity	0.7955	NPC290094
Intermediate Similarity	0.7914	NPC328029
Intermediate Similarity	0.7867	NPC25899
Intermediate Similarity	0.7823	NPC231655
Intermediate Similarity	0.7778	NPC202957
Intermediate Similarity	0.7778	NPC169625
Intermediate Similarity	0.7769	NPC83987
Intermediate Similarity	0.7681	NPC315320
Intermediate Similarity	0.7664	NPC89490
Intermediate Similarity	0.7634	NPC240136
Intermediate Similarity	0.7634	NPC297486
Intermediate Similarity	0.7634	NPC471402
Intermediate Similarity	0.7626	NPC256893
Intermediate Similarity	0.7619	NPC470111
Intermediate Similarity	0.7609	NPC475105
Intermediate Similarity	0.7609	NPC329896
Intermediate Similarity	0.7609	NPC475090
Intermediate Similarity	0.7591	NPC212125
Intermediate Similarity	0.7537	NPC182570
Intermediate Similarity	0.7537	NPC265605
Intermediate Similarity	0.7537	NPC48564
Intermediate Similarity	0.7516	NPC121658
Intermediate Similarity	0.7516	NPC14651
Intermediate Similarity	0.75	NPC471322
Intermediate Similarity	0.75	NPC27802
Intermediate Similarity	0.75	NPC129721
Intermediate Similarity	0.7464	NPC306397
Intermediate Similarity	0.7452	NPC476518
Intermediate Similarity	0.7447	NPC322488
Intermediate Similarity	0.7445	NPC151489
Intermediate Similarity	0.7444	NPC91958
Intermediate Similarity	0.7426	NPC46358
Intermediate Similarity	0.7417	NPC73952
Intermediate Similarity	0.7417	NPC469763
Intermediate Similarity	0.7417	NPC25008
Intermediate Similarity	0.7417	NPC259644
Intermediate Similarity	0.7417	NPC469786
Intermediate Similarity	0.7417	NPC469765
Intermediate Similarity	0.7417	NPC469760
Intermediate Similarity	0.7415	NPC471323
Intermediate Similarity	0.7413	NPC29702
Intermediate Similarity	0.7407	NPC266551
Intermediate Similarity	0.7402	NPC76540
Intermediate Similarity	0.7386	NPC469762
Intermediate Similarity	0.7372	NPC27740
Intermediate Similarity	0.7372	NPC476322
Intermediate Similarity	0.7368	NPC75540
Intermediate Similarity	0.7368	NPC80597
Intermediate Similarity	0.7368	NPC211572
Intermediate Similarity	0.7368	NPC212376
Intermediate Similarity	0.7368	NPC70922
Intermediate Similarity	0.7338	NPC165370
Intermediate Similarity	0.7338	NPC278451
Intermediate Similarity	0.732	NPC469785
Intermediate Similarity	0.7319	NPC146373
Intermediate Similarity	0.7319	NPC245244
Intermediate Similarity	0.7319	NPC166424
Intermediate Similarity	0.7313	NPC143603
Intermediate Similarity	0.7305	NPC282398
Intermediate Similarity	0.7266	NPC135488
Intermediate Similarity	0.7252	NPC235843
Intermediate Similarity	0.7248	NPC314372
Intermediate Similarity	0.7244	NPC71079
Intermediate Similarity	0.7197	NPC474217
Intermediate Similarity	0.7197	NPC311276
Intermediate Similarity	0.7195	NPC219963
Intermediate Similarity	0.7195	NPC161887
Intermediate Similarity	0.7179	NPC279918
Intermediate Similarity	0.7177	NPC213774
Intermediate Similarity	0.7152	NPC85918
Intermediate Similarity	0.7152	NPC471178
Intermediate Similarity	0.7143	NPC143156
Intermediate Similarity	0.7134	NPC124542
Intermediate Similarity	0.7134	NPC282231
Intermediate Similarity	0.7134	NPC471177
Intermediate Similarity	0.7134	NPC59779
Intermediate Similarity	0.7132	NPC11863
Intermediate Similarity	0.7123	NPC65408
Intermediate Similarity	0.7123	NPC314102
Intermediate Similarity	0.7123	NPC251722
Intermediate Similarity	0.7114	NPC190296
Intermediate Similarity	0.7113	NPC476131
Intermediate Similarity	0.7107	NPC160105
Intermediate Similarity	0.7107	NPC474561
Intermediate Similarity	0.7107	NPC127730
Intermediate Similarity	0.7107	NPC278366
Intermediate Similarity	0.7107	NPC49954
Intermediate Similarity	0.7101	NPC329825
Intermediate Similarity	0.7101	NPC56856
Intermediate Similarity	0.7099	NPC469938
Intermediate Similarity	0.709	NPC84268
Intermediate Similarity	0.7086	NPC220523
Intermediate Similarity	0.7086	NPC63545
Intermediate Similarity	0.7086	NPC302159
Intermediate Similarity	0.707	NPC131718
Intermediate Similarity	0.7068	NPC473901
Intermediate Similarity	0.7066	NPC20249
Intermediate Similarity	0.7063	NPC69914
Intermediate Similarity	0.7063	NPC63751
Intermediate Similarity	0.7051	NPC236711
Intermediate Similarity	0.7049	NPC476483
Intermediate Similarity	0.7048	NPC48938
Intermediate Similarity	0.7042	NPC313823
Intermediate Similarity	0.7039	NPC179787
Intermediate Similarity	0.7039	NPC469811
Intermediate Similarity	0.7039	NPC201380
Intermediate Similarity	0.7037	NPC111624
Intermediate Similarity	0.7025	NPC225018
Intermediate Similarity	0.7024	NPC62749
Intermediate Similarity	0.702	NPC159856
Intermediate Similarity	0.7019	NPC32534
Intermediate Similarity	0.7014	NPC174421
Intermediate Similarity	0.7006	NPC293487
Intermediate Similarity	0.7006	NPC230869
Intermediate Similarity	0.7	NPC54988
Intermediate Similarity	0.7	NPC41717
Remote Similarity	0.6993	NPC321911
Remote Similarity	0.6982	NPC74382
Remote Similarity	0.6982	NPC206251
Remote Similarity	0.6981	NPC473057
Remote Similarity	0.6981	NPC478182
Remote Similarity	0.6981	NPC476446
Remote Similarity	0.6981	NPC40779
Remote Similarity	0.6981	NPC194640
Remote Similarity	0.6981	NPC469813
Remote Similarity	0.6981	NPC78375
Remote Similarity	0.697	NPC248462
Remote Similarity	0.6959	NPC473763
Remote Similarity	0.6959	NPC117244
Remote Similarity	0.6951	NPC150048
Remote Similarity	0.6951	NPC203754
Remote Similarity	0.6948	NPC24678
Remote Similarity	0.6948	NPC105818
Remote Similarity	0.6933	NPC314603
Remote Similarity	0.6913	NPC32002
Remote Similarity	0.6913	NPC316811
Remote Similarity	0.6913	NPC315348
Remote Similarity	0.6908	NPC285731
Remote Similarity	0.6897	NPC101165
Remote Similarity	0.6892	NPC150259
Remote Similarity	0.6892	NPC472288
Remote Similarity	0.6892	NPC114310
Remote Similarity	0.6883	NPC288445
Remote Similarity	0.6875	NPC97367
Remote Similarity	0.6875	NPC478184
Remote Similarity	0.6875	NPC102423
Remote Similarity	0.6867	NPC318935
Remote Similarity	0.6859	NPC325903
Remote Similarity	0.6852	NPC78020
Remote Similarity	0.6852	NPC201700
Remote Similarity	0.6846	NPC169433
Remote Similarity	0.6839	NPC40070
Remote Similarity	0.6832	NPC477975
Remote Similarity	0.6826	NPC24864
Remote Similarity	0.6824	NPC96102
Remote Similarity	0.6818	NPC471957
Remote Similarity	0.6813	NPC478185
Remote Similarity	0.681	NPC314940
Remote Similarity	0.681	NPC473764
Remote Similarity	0.6807	NPC59269
Remote Similarity	0.6807	NPC248454
Remote Similarity	0.6807	NPC64436
Remote Similarity	0.6805	NPC46895
Remote Similarity	0.6805	NPC165495
Remote Similarity	0.68	NPC73767
Remote Similarity	0.679	NPC56233
Remote Similarity	0.679	NPC98187
Remote Similarity	0.679	NPC108469
Remote Similarity	0.679	NPC478183
Remote Similarity	0.6788	NPC203468
Remote Similarity	0.6788	NPC110500
Remote Similarity	0.6788	NPC149155
Remote Similarity	0.6782	NPC226202
Remote Similarity	0.6781	NPC82295
Remote Similarity	0.6779	NPC105127
Remote Similarity	0.6779	NPC84911
Remote Similarity	0.6776	NPC470403
Remote Similarity	0.6776	NPC470404
Remote Similarity	0.6776	NPC470394
Remote Similarity	0.6755	NPC469768
Remote Similarity	0.6755	NPC469783
Remote Similarity	0.6755	NPC469767
Remote Similarity	0.6755	NPC469780
Remote Similarity	0.6755	NPC469784
Remote Similarity	0.6755	NPC469761
Remote Similarity	0.6755	NPC469779
Remote Similarity	0.6752	NPC138842
Remote Similarity	0.675	NPC470204
Remote Similarity	0.6747	NPC267885
Remote Similarity	0.6739	NPC81561
Remote Similarity	0.6727	NPC477976
Remote Similarity	0.6727	NPC313791
Remote Similarity	0.6726	NPC61011
Remote Similarity	0.6725	NPC94752
Remote Similarity	0.6724	NPC324149

Drug Structure

NPD1095 OpenBabel08201723592D 22 22 0 0 0 0 0 0 0 0999 V2000 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 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 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 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 -2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 2 3 0 0 0 12 17 1 0 0 0 0 13 16 2 3 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001119
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	4996
ChEBI
CAS Number

Drug Properties

Molecular Weight	265.14
ALogP	-1.3619
MLogP	2.23
XLogP	2.7
HDA	4
HBD	3
Rotatable Bonds	11
TPSA	98.3
RO5 Violation	0