Drug Information

Drug ID:  NPD2290
Drug Name:  AS-3201
Molecular Formula:  C17H11BrFN3O4
Canonical SMILES:  OC1=NC(=O)[C@]2(C1)C(=O)N(Cc1ccc(cc1F)Br)C(=O)c1n2ccc1
Standard InCHI:  InChI=1S/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)/t17-/m1/s1
Standard InCHIKey:  QCVNMNYRNIMDKV-QGZVFWFLSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD2290

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.


  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 0.774 NPC472260
Intermediate Similarity 0.7594 NPC469529
Intermediate Similarity 0.7486 NPC473706
Intermediate Similarity 0.7459 NPC474383
Intermediate Similarity 0.7363 NPC477004
Intermediate Similarity 0.7192 NPC237414
Intermediate Similarity 0.7189 NPC27296
Intermediate Similarity 0.7157 NPC46022
Intermediate Similarity 0.7157 NPC112489
Intermediate Similarity 0.712 NPC54214
Intermediate Similarity 0.7108 NPC19696
Intermediate Similarity 0.7108 NPC136957
Intermediate Similarity 0.7107 NPC476423
Intermediate Similarity 0.7094 NPC475286
Intermediate Similarity 0.7094 NPC174281
Intermediate Similarity 0.7081 NPC474236
Intermediate Similarity 0.7081 NPC476524
Intermediate Similarity 0.7053 NPC478183
Intermediate Similarity 0.7047 NPC97106
Intermediate Similarity 0.7037 NPC476418
Intermediate Similarity 0.7024 NPC474767
Intermediate Similarity 0.701 NPC476419
Intermediate Similarity 0.701 NPC136441
Remote Similarity 0.6995 NPC46811
Remote Similarity 0.699 NPC73994
Remote Similarity 0.6984 NPC478185
Remote Similarity 0.6983 NPC316811
Remote Similarity 0.6973 NPC217021
Remote Similarity 0.6973 NPC470679
Remote Similarity 0.6963 NPC114637
Remote Similarity 0.6961 NPC48117
Remote Similarity 0.6961 NPC476526
Remote Similarity 0.6961 NPC329765
Remote Similarity 0.6959 NPC37268
Remote Similarity 0.6952 NPC74357
Remote Similarity 0.6948 NPC470702
Remote Similarity 0.6948 NPC473218
Remote Similarity 0.6942 NPC153123
Remote Similarity 0.6942 NPC268744
Remote Similarity 0.6942 NPC475914
Remote Similarity 0.6942 NPC220797
Remote Similarity 0.6942 NPC474318
Remote Similarity 0.6942 NPC201266
Remote Similarity 0.6939 NPC248462
Remote Similarity 0.6935 NPC133003
Remote Similarity 0.6919 NPC473878
Remote Similarity 0.6916 NPC470703
Remote Similarity 0.6911 NPC233380
Remote Similarity 0.6908 NPC13456
Remote Similarity 0.6908 NPC77241
Remote Similarity 0.6908 NPC166209
Remote Similarity 0.6908 NPC269203
Remote Similarity 0.6904 NPC24864
Remote Similarity 0.6902 NPC100726
Remote Similarity 0.6884 NPC477003
Remote Similarity 0.6878 NPC80681
Remote Similarity 0.6878 NPC293487
Remote Similarity 0.6872 NPC472288
Remote Similarity 0.6872 NPC469938
Remote Similarity 0.6872 NPC65408
Remote Similarity 0.6866 NPC469717
Remote Similarity 0.6863 NPC474180
Remote Similarity 0.6863 NPC188821
Remote Similarity 0.6859 NPC478182
Remote Similarity 0.685 NPC295158
Remote Similarity 0.684 NPC476525
Remote Similarity 0.6835 NPC168209
Remote Similarity 0.6823 NPC2414
Remote Similarity 0.6818 NPC175150
Remote Similarity 0.6818 NPC243633
Remote Similarity 0.6818 NPC61011
Remote Similarity 0.6812 NPC474916
Remote Similarity 0.6812 NPC474389
Remote Similarity 0.681 NPC317701
Remote Similarity 0.6809 NPC209362
Remote Similarity 0.6802 NPC83774
Remote Similarity 0.68 NPC46895
Remote Similarity 0.68 NPC228835
Remote Similarity 0.68 NPC110158
Remote Similarity 0.6793 NPC467188
Remote Similarity 0.6791 NPC70406
Remote Similarity 0.6788 NPC56233
Remote Similarity 0.6784 NPC184932
Remote Similarity 0.6784 NPC472861
Remote Similarity 0.6782 NPC17059
Remote Similarity 0.678 NPC19342
Remote Similarity 0.6779 NPC81535
Remote Similarity 0.6771 NPC306160
Remote Similarity 0.6771 NPC206148
Remote Similarity 0.6771 NPC478184
Remote Similarity 0.6769 NPC273532
Remote Similarity 0.6768 NPC11126
Remote Similarity 0.6765 NPC473763
Remote Similarity 0.6765 NPC117244
Remote Similarity 0.6765 NPC476460
Remote Similarity 0.6762 NPC57398
Remote Similarity 0.6762 NPC106757
Remote Similarity 0.6755 NPC251391
Remote Similarity 0.6753 NPC70949
Remote Similarity 0.675 NPC159125
Remote Similarity 0.6733 NPC63571
Remote Similarity 0.6733 NPC94752
Remote Similarity 0.672 NPC105811
Remote Similarity 0.6718 NPC32534
Remote Similarity 0.6717 NPC157583
Remote Similarity 0.6717 NPC64436
Remote Similarity 0.6716 NPC469814
Remote Similarity 0.6712 NPC475736
Remote Similarity 0.6712 NPC476817
Remote Similarity 0.6701 NPC41717
Remote Similarity 0.67 NPC310633
Remote Similarity 0.67 NPC191415
Remote Similarity 0.6698 NPC88115
Remote Similarity 0.6684 NPC274981
Remote Similarity 0.6684 NPC227489
Remote Similarity 0.6684 NPC476421
Remote Similarity 0.6684 NPC28096
Remote Similarity 0.6684 NPC226835
Remote Similarity 0.6683 NPC167710
Remote Similarity 0.6667 NPC312860
Remote Similarity 0.6667 NPC470680
Remote Similarity 0.6667 NPC102755
Remote Similarity 0.6667 NPC93390
Remote Similarity 0.6667 NPC100104
Remote Similarity 0.6667 NPC121903
Remote Similarity 0.665 NPC476527
Remote Similarity 0.665 NPC111566
Remote Similarity 0.665 NPC80528
Remote Similarity 0.6649 NPC471655
Remote Similarity 0.6649 NPC313889
Remote Similarity 0.6649 NPC213914
Remote Similarity 0.6636 NPC471193
Remote Similarity 0.6636 NPC471194
Remote Similarity 0.6635 NPC471944
Remote Similarity 0.6635 NPC9635
Remote Similarity 0.6635 NPC179701
Remote Similarity 0.6634 NPC207851
Remote Similarity 0.6633 NPC284775
Remote Similarity 0.662 NPC472259
Remote Similarity 0.6619 NPC293917
Remote Similarity 0.6618 NPC476414
Remote Similarity 0.6618 NPC326422
Remote Similarity 0.6615 NPC474492
Remote Similarity 0.6603 NPC262898
Remote Similarity 0.6603 NPC78767
Remote Similarity 0.6603 NPC473814
Remote Similarity 0.6601 NPC311282
Remote Similarity 0.6599 NPC82331
Remote Similarity 0.6598 NPC265100
Remote Similarity 0.6596 NPC123906
Remote Similarity 0.6592 NPC324611
Remote Similarity 0.6589 NPC82053
Remote Similarity 0.6587 NPC202812
Remote Similarity 0.6585 NPC213629
Remote Similarity 0.6584 NPC470205
Remote Similarity 0.6584 NPC270834
Remote Similarity 0.6579 NPC200553
Remote Similarity 0.6579 NPC281094
Remote Similarity 0.6579 NPC279189
Remote Similarity 0.6573 NPC71236
Remote Similarity 0.6571 NPC171317
Remote Similarity 0.657 NPC476413
Remote Similarity 0.657 NPC216550
Remote Similarity 0.6567 NPC40530
Remote Similarity 0.6567 NPC182940
Remote Similarity 0.6567 NPC314281
Remote Similarity 0.6564 NPC274229
Remote Similarity 0.6555 NPC77061
Remote Similarity 0.6555 NPC292361
Remote Similarity 0.6553 NPC324091
Remote Similarity 0.6552 NPC37152
Remote Similarity 0.6552 NPC470003
Remote Similarity 0.6548 NPC91895
Remote Similarity 0.6548 NPC97343
Remote Similarity 0.6546 NPC242116
Remote Similarity 0.6538 NPC473821
Remote Similarity 0.6531 NPC474696
Remote Similarity 0.6524 NPC260041
Remote Similarity 0.6522 NPC174489
Remote Similarity 0.652 NPC156003
Remote Similarity 0.6517 NPC12649
Remote Similarity 0.6517 NPC276540
Remote Similarity 0.6517 NPC313823
Remote Similarity 0.6517 NPC233050
Remote Similarity 0.6515 NPC469976
Remote Similarity 0.6514 NPC72956
Remote Similarity 0.6513 NPC73687
Remote Similarity 0.6509 NPC121327
Remote Similarity 0.6508 NPC102664
Remote Similarity 0.6507 NPC63031
Remote Similarity 0.65 NPC474958
Remote Similarity 0.65 NPC50562
Remote Similarity 0.6494 NPC162002
Remote Similarity 0.6493 NPC131887
Remote Similarity 0.6486 NPC238499
Remote Similarity 0.6485 NPC79777
Remote Similarity 0.6484 NPC6865
Remote Similarity 0.6484 NPC153980
Remote Similarity 0.6482 NPC161861
Remote Similarity 0.6477 NPC129721

Drug Structure

External Identifiers

TTD   DNCL003522; DNCL002967
DrugBank   DB05327
ChEMBL   CHEMBL334830
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   153948
ChEBI  
CAS Number  147254-64-6

Drug Properties

Molecular Weight  418.99
ALogP  -0.4664
MLogP  2.34
XLogP  1.894
HDA  7
HBD  1
Rotatable Bonds  5
TPSA  91.97
RO5 Violation  0