NPASS drugs

Drug Information

Drug ID:	NPD1505
Drug Name:	Prinaberel
Molecular Formula:	C15H10FNO3
Canonical SMILES:	C=Cc1cc(O)cc2c1oc(n2)c1ccc(c(c1)F)O
Standard InCHI:	InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2
Standard InCHIKey:	MQIMZDXIAHJKQP-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1505

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	453
0.1-0.2	3011
0.2-0.3	9403
0.3-0.4	2474
0.4-0.5	10115
0.5-0.6	4714
0.6-0.7	616
0.7-0.8	102
0.8-0.85	2
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	0.8273	NPC314633
Intermediate Similarity	0.8117	NPC209981
Intermediate Similarity	0.7832	NPC97746
Intermediate Similarity	0.781	NPC185197
Intermediate Similarity	0.7787	NPC160100
Intermediate Similarity	0.7778	NPC282346
Intermediate Similarity	0.7709	NPC205372
Intermediate Similarity	0.7699	NPC203373
Intermediate Similarity	0.7692	NPC146418
Intermediate Similarity	0.7689	NPC161801
Intermediate Similarity	0.7675	NPC179287
Intermediate Similarity	0.7639	NPC34770
Intermediate Similarity	0.7611	NPC298436
Intermediate Similarity	0.7573	NPC58209
Intermediate Similarity	0.7566	NPC131885
Intermediate Similarity	0.7541	NPC120513
Intermediate Similarity	0.7533	NPC208084
Intermediate Similarity	0.7532	NPC140296
Intermediate Similarity	0.751	NPC470042
Intermediate Similarity	0.75	NPC38237
Intermediate Similarity	0.7489	NPC184408
Intermediate Similarity	0.746	NPC230683
Intermediate Similarity	0.7448	NPC166712
Intermediate Similarity	0.7442	NPC230403
Intermediate Similarity	0.7425	NPC274640
Intermediate Similarity	0.7421	NPC101312
Intermediate Similarity	0.7417	NPC208364
Intermediate Similarity	0.7383	NPC144381
Intermediate Similarity	0.7362	NPC474688
Intermediate Similarity	0.7362	NPC474701
Intermediate Similarity	0.7362	NPC217176
Intermediate Similarity	0.7359	NPC144452
Intermediate Similarity	0.7333	NPC475844
Intermediate Similarity	0.7328	NPC51388
Intermediate Similarity	0.7313	NPC39500
Intermediate Similarity	0.7295	NPC173250
Intermediate Similarity	0.7281	NPC118228
Intermediate Similarity	0.7281	NPC16066
Intermediate Similarity	0.728	NPC6786
Intermediate Similarity	0.7277	NPC321428
Intermediate Similarity	0.7273	NPC188400
Intermediate Similarity	0.7273	NPC469439
Intermediate Similarity	0.7273	NPC225279
Intermediate Similarity	0.7273	NPC286195
Intermediate Similarity	0.7261	NPC247803
Intermediate Similarity	0.7261	NPC174576
Intermediate Similarity	0.7257	NPC269367
Intermediate Similarity	0.7254	NPC1608
Intermediate Similarity	0.7225	NPC187501
Intermediate Similarity	0.7225	NPC87413
Intermediate Similarity	0.7213	NPC72715
Intermediate Similarity	0.7212	NPC209769
Intermediate Similarity	0.72	NPC129897
Intermediate Similarity	0.7198	NPC150239
Intermediate Similarity	0.719	NPC49672
Intermediate Similarity	0.7155	NPC172222
Intermediate Similarity	0.7155	NPC288987
Intermediate Similarity	0.7149	NPC41501
Intermediate Similarity	0.7149	NPC168922
Intermediate Similarity	0.7137	NPC477589
Intermediate Similarity	0.7137	NPC477587
Intermediate Similarity	0.7131	NPC291609
Intermediate Similarity	0.7131	NPC194740
Intermediate Similarity	0.7126	NPC165964
Intermediate Similarity	0.7124	NPC174760
Intermediate Similarity	0.7119	NPC200888
Intermediate Similarity	0.7119	NPC119134
Intermediate Similarity	0.7118	NPC474428
Intermediate Similarity	0.7117	NPC280714
Intermediate Similarity	0.7117	NPC220408
Intermediate Similarity	0.7116	NPC42591
Intermediate Similarity	0.7102	NPC78609
Intermediate Similarity	0.7098	NPC227824
Intermediate Similarity	0.7093	NPC39679
Intermediate Similarity	0.709	NPC124300
Intermediate Similarity	0.7078	NPC477586
Intermediate Similarity	0.7078	NPC477585
Intermediate Similarity	0.7078	NPC477588
Intermediate Similarity	0.7078	NPC477590
Intermediate Similarity	0.7074	NPC220337
Intermediate Similarity	0.7069	NPC293151
Intermediate Similarity	0.7052	NPC472589
Intermediate Similarity	0.7049	NPC210296
Intermediate Similarity	0.7048	NPC283117
Intermediate Similarity	0.7048	NPC4687
Intermediate Similarity	0.7048	NPC249583
Intermediate Similarity	0.7043	NPC308137
Intermediate Similarity	0.7043	NPC203168
Intermediate Similarity	0.7043	NPC310211
Intermediate Similarity	0.704	NPC472588
Intermediate Similarity	0.7039	NPC46561
Intermediate Similarity	0.7035	NPC470930
Intermediate Similarity	0.7034	NPC94842
Intermediate Similarity	0.7031	NPC219664
Intermediate Similarity	0.7028	NPC67401
Intermediate Similarity	0.7026	NPC3207
Intermediate Similarity	0.7022	NPC66815
Intermediate Similarity	0.7021	NPC198503
Intermediate Similarity	0.7013	NPC324361
Intermediate Similarity	0.7012	NPC329631
Intermediate Similarity	0.7009	NPC473179
Intermediate Similarity	0.7004	NPC310618
Intermediate Similarity	0.7004	NPC473449
Intermediate Similarity	0.7	NPC294375
Remote Similarity	0.6987	NPC325297
Remote Similarity	0.6984	NPC318068
Remote Similarity	0.6983	NPC116238
Remote Similarity	0.6971	NPC102593
Remote Similarity	0.6971	NPC196718
Remote Similarity	0.697	NPC48353
Remote Similarity	0.6964	NPC128823
Remote Similarity	0.696	NPC183537
Remote Similarity	0.696	NPC473188
Remote Similarity	0.6957	NPC258048
Remote Similarity	0.6953	NPC132385
Remote Similarity	0.6947	NPC291535
Remote Similarity	0.6947	NPC475085
Remote Similarity	0.6947	NPC475112
Remote Similarity	0.6943	NPC86834
Remote Similarity	0.6943	NPC210828
Remote Similarity	0.693	NPC472287
Remote Similarity	0.693	NPC472286
Remote Similarity	0.6927	NPC61350
Remote Similarity	0.6923	NPC15406
Remote Similarity	0.6923	NPC169402
Remote Similarity	0.6911	NPC148889
Remote Similarity	0.6908	NPC218388
Remote Similarity	0.6903	NPC470586
Remote Similarity	0.69	NPC193777
Remote Similarity	0.6892	NPC137353
Remote Similarity	0.6888	NPC24019
Remote Similarity	0.6881	NPC241025
Remote Similarity	0.688	NPC270515
Remote Similarity	0.6878	NPC280799
Remote Similarity	0.6875	NPC243834
Remote Similarity	0.6875	NPC70956
Remote Similarity	0.6872	NPC295898
Remote Similarity	0.687	NPC470931
Remote Similarity	0.6867	NPC232225
Remote Similarity	0.6857	NPC189903
Remote Similarity	0.6857	NPC182907
Remote Similarity	0.6854	NPC73280
Remote Similarity	0.6853	NPC23294
Remote Similarity	0.6853	NPC134637
Remote Similarity	0.6847	NPC469961
Remote Similarity	0.6842	NPC314222
Remote Similarity	0.6842	NPC196449
Remote Similarity	0.6838	NPC146976
Remote Similarity	0.6836	NPC89549
Remote Similarity	0.6835	NPC62069
Remote Similarity	0.6835	NPC54066
Remote Similarity	0.6833	NPC470018
Remote Similarity	0.6827	NPC208522
Remote Similarity	0.6826	NPC193238
Remote Similarity	0.6825	NPC77878
Remote Similarity	0.6822	NPC303658
Remote Similarity	0.682	NPC322482
Remote Similarity	0.6816	NPC108342
Remote Similarity	0.6816	NPC475190
Remote Similarity	0.6816	NPC473187
Remote Similarity	0.681	NPC303951
Remote Similarity	0.681	NPC470020
Remote Similarity	0.6805	NPC74575
Remote Similarity	0.6805	NPC473185
Remote Similarity	0.6803	NPC473182
Remote Similarity	0.6802	NPC469390
Remote Similarity	0.68	NPC207620
Remote Similarity	0.6795	NPC236668
Remote Similarity	0.6793	NPC148409
Remote Similarity	0.679	NPC260434
Remote Similarity	0.6789	NPC472061
Remote Similarity	0.6787	NPC110741
Remote Similarity	0.6783	NPC476106
Remote Similarity	0.6783	NPC45190
Remote Similarity	0.6783	NPC300156
Remote Similarity	0.6778	NPC210434
Remote Similarity	0.6777	NPC246381
Remote Similarity	0.6776	NPC208898
Remote Similarity	0.6776	NPC182222
Remote Similarity	0.6775	NPC169716
Remote Similarity	0.6773	NPC194040
Remote Similarity	0.677	NPC472284
Remote Similarity	0.6763	NPC202503
Remote Similarity	0.6762	NPC49547
Remote Similarity	0.676	NPC124313
Remote Similarity	0.6759	NPC302807
Remote Similarity	0.6759	NPC315631
Remote Similarity	0.6753	NPC270918
Remote Similarity	0.6751	NPC134702
Remote Similarity	0.675	NPC122436
Remote Similarity	0.6749	NPC278525
Remote Similarity	0.6735	NPC22481
Remote Similarity	0.6733	NPC107123
Remote Similarity	0.6732	NPC216369
Remote Similarity	0.673	NPC118511
Remote Similarity	0.6729	NPC172355
Remote Similarity	0.6725	NPC199277
Remote Similarity	0.6725	NPC135887
Remote Similarity	0.6723	NPC30749
Remote Similarity	0.6712	NPC242928

Drug Structure

NPD1505 OpenBabel08211701082D 22 24 0 0 0 0 0 0 0 0999 V2000 2.6831 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 2.5411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 1.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 13 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 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	DIB016958
DrugBank	DB06832
ChEMBL	CHEMBL450940
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	271.06
ALogP	0.1125
MLogP	2.56
XLogP	2.987
HDA	1
HBD	2
Rotatable Bonds	5
TPSA	66.49
RO5 Violation	0