NPASS drugs

Drug Information

Drug ID:	NPD4756
Drug Name:	APE1 inhibitors (cancer/retinopathy), ApeX Therapeutics
Molecular Formula:	C21H30O6
Canonical SMILES:	CCCCCCCCC/C(=CC1=C(C)C(=O)C(=C(C1=O)OC)OC)/C(=O)O
Standard InCHI:	InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)/b15-13+
Standard InCHIKey:	AALSSIXXBDPENJ-FYWRMAATSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4756

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	84
0.1-0.2	705
0.2-0.3	3607
0.3-0.4	8085
0.4-0.5	11499
0.5-0.6	4959
0.6-0.7	1788
0.7-0.8	140
0.8-0.85	15
0.85-0.9	8
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	NPC262673
High Similarity	0.8732	NPC243272
High Similarity	0.863	NPC291062
High Similarity	0.863	NPC94743
High Similarity	0.8611	NPC146376
High Similarity	0.8611	NPC134385
High Similarity	0.8611	NPC125578
High Similarity	0.8611	NPC263382
Intermediate Similarity	0.8493	NPC94488
Intermediate Similarity	0.8442	NPC473536
Intermediate Similarity	0.831	NPC34622
Intermediate Similarity	0.831	NPC474400
Intermediate Similarity	0.8289	NPC264178
Intermediate Similarity	0.8219	NPC474619
Intermediate Similarity	0.8194	NPC98897
Intermediate Similarity	0.8169	NPC477830
Intermediate Similarity	0.8169	NPC57463
Intermediate Similarity	0.8169	NPC143168
Intermediate Similarity	0.8169	NPC151728
Intermediate Similarity	0.8169	NPC53109
Intermediate Similarity	0.8082	NPC16119
Intermediate Similarity	0.8056	NPC7029
Intermediate Similarity	0.8	NPC143396
Intermediate Similarity	0.7976	NPC472009
Intermediate Similarity	0.7882	NPC472007
Intermediate Similarity	0.7857	NPC77971
Intermediate Similarity	0.7821	NPC227396
Intermediate Similarity	0.7791	NPC472008
Intermediate Similarity	0.7778	NPC40082
Intermediate Similarity	0.775	NPC316324
Intermediate Similarity	0.7746	NPC473494
Intermediate Similarity	0.7647	NPC470177
Intermediate Similarity	0.7639	NPC122521
Intermediate Similarity	0.7639	NPC174447
Intermediate Similarity	0.7639	NPC251042
Intermediate Similarity	0.7614	NPC471399
Intermediate Similarity	0.7606	NPC320421
Intermediate Similarity	0.76	NPC308294
Intermediate Similarity	0.76	NPC142423
Intermediate Similarity	0.7586	NPC473658
Intermediate Similarity	0.7532	NPC236208
Intermediate Similarity	0.7528	NPC193396
Intermediate Similarity	0.7528	NPC45579
Intermediate Similarity	0.7528	NPC32944
Intermediate Similarity	0.75	NPC307092
Intermediate Similarity	0.75	NPC142159
Intermediate Similarity	0.75	NPC95364
Intermediate Similarity	0.7467	NPC471556
Intermediate Similarity	0.7447	NPC469851
Intermediate Similarity	0.7416	NPC265856
Intermediate Similarity	0.7416	NPC166554
Intermediate Similarity	0.7386	NPC26078
Intermediate Similarity	0.7381	NPC275766
Intermediate Similarity	0.7361	NPC34416
Intermediate Similarity	0.7356	NPC234038
Intermediate Similarity	0.7342	NPC288667
Intermediate Similarity	0.7333	NPC32552
Intermediate Similarity	0.7333	NPC166110
Intermediate Similarity	0.7317	NPC180290
Intermediate Similarity	0.7312	NPC20066
Intermediate Similarity	0.7312	NPC208094
Intermediate Similarity	0.7303	NPC36668
Intermediate Similarity	0.7303	NPC51358
Intermediate Similarity	0.7303	NPC118011
Intermediate Similarity	0.7294	NPC471326
Intermediate Similarity	0.7294	NPC221231
Intermediate Similarity	0.7294	NPC47450
Intermediate Similarity	0.7284	NPC260396
Intermediate Similarity	0.7283	NPC295347
Intermediate Similarity	0.7273	NPC471738
Intermediate Similarity	0.726	NPC274927
Intermediate Similarity	0.726	NPC106851
Intermediate Similarity	0.7253	NPC248193
Intermediate Similarity	0.725	NPC12815
Intermediate Similarity	0.725	NPC238948
Intermediate Similarity	0.725	NPC215745
Intermediate Similarity	0.7241	NPC474680
Intermediate Similarity	0.7241	NPC8518
Intermediate Similarity	0.7241	NPC6185
Intermediate Similarity	0.7241	NPC263997
Intermediate Similarity	0.7241	NPC241512
Intermediate Similarity	0.7241	NPC132228
Intermediate Similarity	0.7237	NPC318420
Intermediate Similarity	0.7237	NPC255863
Intermediate Similarity	0.7237	NPC326268
Intermediate Similarity	0.7237	NPC245947
Intermediate Similarity	0.7237	NPC136164
Intermediate Similarity	0.7234	NPC300584
Intermediate Similarity	0.7229	NPC108816
Intermediate Similarity	0.7229	NPC315765
Intermediate Similarity	0.7229	NPC93763
Intermediate Similarity	0.7229	NPC231739
Intermediate Similarity	0.7222	NPC283502
Intermediate Similarity	0.7215	NPC315597
Intermediate Similarity	0.7215	NPC315285
Intermediate Similarity	0.72	NPC477707
Intermediate Similarity	0.7195	NPC16279
Intermediate Similarity	0.7195	NPC205615
Intermediate Similarity	0.7195	NPC256640
Intermediate Similarity	0.7195	NPC477708
Intermediate Similarity	0.7191	NPC53454
Intermediate Similarity	0.7188	NPC189609
Intermediate Similarity	0.7188	NPC197835
Intermediate Similarity	0.7188	NPC291500
Intermediate Similarity	0.7188	NPC140591
Intermediate Similarity	0.7188	NPC303653
Intermediate Similarity	0.7162	NPC235242
Intermediate Similarity	0.716	NPC147438
Intermediate Similarity	0.716	NPC474321
Intermediate Similarity	0.716	NPC122244
Intermediate Similarity	0.7159	NPC202394
Intermediate Similarity	0.7159	NPC315395
Intermediate Similarity	0.7159	NPC316426
Intermediate Similarity	0.7159	NPC261721
Intermediate Similarity	0.7159	NPC203795
Intermediate Similarity	0.7143	NPC469852
Intermediate Similarity	0.7143	NPC322035
Intermediate Similarity	0.7143	NPC100719
Intermediate Similarity	0.7143	NPC166791
Intermediate Similarity	0.7126	NPC474251
Intermediate Similarity	0.7126	NPC14575
Intermediate Similarity	0.7126	NPC196487
Intermediate Similarity	0.7123	NPC139056
Intermediate Similarity	0.7111	NPC212598
Intermediate Similarity	0.7108	NPC471061
Intermediate Similarity	0.7108	NPC283087
Intermediate Similarity	0.7108	NPC315394
Intermediate Similarity	0.7105	NPC150162
Intermediate Similarity	0.7089	NPC67608
Intermediate Similarity	0.7083	NPC325977
Intermediate Similarity	0.7073	NPC329826
Intermediate Similarity	0.7073	NPC469414
Intermediate Similarity	0.7071	NPC469853
Intermediate Similarity	0.7065	NPC263780
Intermediate Similarity	0.7059	NPC160582
Intermediate Similarity	0.7051	NPC26500
Intermediate Similarity	0.7051	NPC251429
Intermediate Similarity	0.7051	NPC132286
Intermediate Similarity	0.7051	NPC99619
Intermediate Similarity	0.7045	NPC471223
Intermediate Similarity	0.7045	NPC90287
Intermediate Similarity	0.7045	NPC67081
Intermediate Similarity	0.7045	NPC32037
Intermediate Similarity	0.7045	NPC307112
Intermediate Similarity	0.7045	NPC187529
Intermediate Similarity	0.7042	NPC317796
Intermediate Similarity	0.7024	NPC475994
Intermediate Similarity	0.7024	NPC248624
Intermediate Similarity	0.7024	NPC478122
Intermediate Similarity	0.7024	NPC169095
Intermediate Similarity	0.7024	NPC192006
Intermediate Similarity	0.7013	NPC471565
Intermediate Similarity	0.7013	NPC471566
Intermediate Similarity	0.7011	NPC258985
Intermediate Similarity	0.7011	NPC477784
Intermediate Similarity	0.7011	NPC105803
Intermediate Similarity	0.7011	NPC16488
Intermediate Similarity	0.7011	NPC477785
Intermediate Similarity	0.7011	NPC49019
Intermediate Similarity	0.7011	NPC477786
Intermediate Similarity	0.7	NPC316029
Intermediate Similarity	0.7	NPC67183
Intermediate Similarity	0.7	NPC72397
Remote Similarity	0.6989	NPC121825
Remote Similarity	0.6988	NPC110725
Remote Similarity	0.6988	NPC51391
Remote Similarity	0.6988	NPC4492
Remote Similarity	0.6988	NPC26504
Remote Similarity	0.6986	NPC224103
Remote Similarity	0.6986	NPC200831
Remote Similarity	0.6986	NPC299369
Remote Similarity	0.6966	NPC122502
Remote Similarity	0.6962	NPC313444
Remote Similarity	0.6962	NPC238223
Remote Similarity	0.6962	NPC218477
Remote Similarity	0.6957	NPC472705
Remote Similarity	0.6957	NPC473986
Remote Similarity	0.6957	NPC6099
Remote Similarity	0.6957	NPC303230
Remote Similarity	0.6957	NPC142838
Remote Similarity	0.6957	NPC219874
Remote Similarity	0.6957	NPC470036
Remote Similarity	0.6957	NPC174167
Remote Similarity	0.6957	NPC474018
Remote Similarity	0.6957	NPC114345
Remote Similarity	0.6951	NPC213223
Remote Similarity	0.6939	NPC104161
Remote Similarity	0.6939	NPC118902
Remote Similarity	0.6939	NPC469980
Remote Similarity	0.6933	NPC229252
Remote Similarity	0.6933	NPC143857
Remote Similarity	0.6932	NPC474359
Remote Similarity	0.6932	NPC31086
Remote Similarity	0.6923	NPC280833
Remote Similarity	0.6923	NPC106040
Remote Similarity	0.6923	NPC115179
Remote Similarity	0.6914	NPC84038
Remote Similarity	0.6905	NPC97173
Remote Similarity	0.6905	NPC320630
Remote Similarity	0.6905	NPC7563

Drug Structure

NPD4756 OpenBabel08211705272D 28 28 0 0 0 0 0 0 0 0999 V2000 -6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 -6.0622 4.5000 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 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 -0.8660 -1.5000 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 -0.8660 -0.5000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 14 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008299
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	378.20
ALogP	-2.2083
MLogP	3.11
XLogP	4.866
HDA	6
HBD	1
Rotatable Bonds	17
TPSA	89.9
RO5 Violation	1