Drug Information

Drug ID:  NPD7280
Drug Name:  Atrasentan Hydrochloride
Molecular Formula:  C29H38N2O6.ClH
Canonical SMILES:  CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2)CCCC.Cl
Standard InCHI:  InChI=1S/C29H38N2O6.ClH/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20;/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34);1H/t23-,27-,28+;/m1./s1
Standard InCHIKey:  IJFUJIFSUKPWCZ-SQMFDTLJSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7280

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
High Similarity 0.8793 NPC102760
Intermediate Similarity 0.8232 NPC230098
Intermediate Similarity 0.8056 NPC474745
Intermediate Similarity 0.8023 NPC474708
Intermediate Similarity 0.8 NPC474325
Intermediate Similarity 0.8 NPC226708
Intermediate Similarity 0.7989 NPC304675
Intermediate Similarity 0.7976 NPC475959
Intermediate Similarity 0.7966 NPC475845
Intermediate Similarity 0.7944 NPC237044
Intermediate Similarity 0.7944 NPC474470
Intermediate Similarity 0.7935 NPC169387
Intermediate Similarity 0.7935 NPC477259
Intermediate Similarity 0.7926 NPC24228
Intermediate Similarity 0.7923 NPC475981
Intermediate Similarity 0.7923 NPC474746
Intermediate Similarity 0.7914 NPC28641
Intermediate Similarity 0.7914 NPC194359
Intermediate Similarity 0.791 NPC474324
Intermediate Similarity 0.791 NPC57812
Intermediate Similarity 0.7898 NPC231198
Intermediate Similarity 0.7895 NPC210148
Intermediate Similarity 0.7895 NPC233029
Intermediate Similarity 0.7872 NPC477258
Intermediate Similarity 0.7861 NPC31311
Intermediate Similarity 0.7861 NPC234392
Intermediate Similarity 0.7861 NPC146288
Intermediate Similarity 0.7829 NPC97072
Intermediate Similarity 0.7829 NPC215829
Intermediate Similarity 0.7821 NPC164608
Intermediate Similarity 0.7809 NPC100566
Intermediate Similarity 0.7803 NPC78733
Intermediate Similarity 0.7803 NPC41178
Intermediate Similarity 0.7803 NPC138487
Intermediate Similarity 0.7803 NPC216459
Intermediate Similarity 0.7797 NPC238530
Intermediate Similarity 0.7797 NPC232514
Intermediate Similarity 0.7797 NPC276944
Intermediate Similarity 0.7796 NPC64140
Intermediate Similarity 0.7796 NPC174122
Intermediate Similarity 0.7791 NPC223124
Intermediate Similarity 0.779 NPC308267
Intermediate Similarity 0.7771 NPC111485
Intermediate Similarity 0.7765 NPC82533
Intermediate Similarity 0.7765 NPC290759
Intermediate Similarity 0.7765 NPC86469
Intermediate Similarity 0.7765 NPC266176
Intermediate Similarity 0.7765 NPC158148
Intermediate Similarity 0.7765 NPC241055
Intermediate Similarity 0.7742 NPC234069
Intermediate Similarity 0.7742 NPC471650
Intermediate Similarity 0.774 NPC320104
Intermediate Similarity 0.773 NPC116007
Intermediate Similarity 0.773 NPC83511
Intermediate Similarity 0.7709 NPC181653
Intermediate Similarity 0.7709 NPC190332
Intermediate Similarity 0.7705 NPC294790
Intermediate Similarity 0.7705 NPC118633
Intermediate Similarity 0.7705 NPC148693
Intermediate Similarity 0.7697 NPC225745
Intermediate Similarity 0.7684 NPC125924
Intermediate Similarity 0.768 NPC470739
Intermediate Similarity 0.768 NPC477640
Intermediate Similarity 0.768 NPC67978
Intermediate Similarity 0.768 NPC303581
Intermediate Similarity 0.768 NPC225597
Intermediate Similarity 0.7674 NPC223125
Intermediate Similarity 0.7667 NPC475686
Intermediate Similarity 0.7667 NPC58766
Intermediate Similarity 0.7663 NPC27887
Intermediate Similarity 0.7654 NPC476002
Intermediate Similarity 0.765 NPC32064
Intermediate Similarity 0.7632 NPC469816
Intermediate Similarity 0.7632 NPC469815
Intermediate Similarity 0.7624 NPC474475
Intermediate Similarity 0.7624 NPC311991
Intermediate Similarity 0.7619 NPC319549
Intermediate Similarity 0.7619 NPC63152
Intermediate Similarity 0.7607 NPC318862
Intermediate Similarity 0.7592 NPC149962
Intermediate Similarity 0.7592 NPC33256
Intermediate Similarity 0.759 NPC95366
Intermediate Similarity 0.759 NPC248505
Intermediate Similarity 0.7588 NPC185838
Intermediate Similarity 0.7586 NPC148898
Intermediate Similarity 0.7581 NPC116284
Intermediate Similarity 0.7581 NPC138083
Intermediate Similarity 0.7576 NPC180647
Intermediate Similarity 0.7571 NPC477080
Intermediate Similarity 0.7565 NPC123859
Intermediate Similarity 0.7565 NPC207239
Intermediate Similarity 0.756 NPC474915
Intermediate Similarity 0.756 NPC213206
Intermediate Similarity 0.756 NPC188163
Intermediate Similarity 0.756 NPC328750
Intermediate Similarity 0.7558 NPC246587
Intermediate Similarity 0.7558 NPC135538
Intermediate Similarity 0.7558 NPC476571
Intermediate Similarity 0.7558 NPC24233
Intermediate Similarity 0.7558 NPC147390
Intermediate Similarity 0.7558 NPC428
Intermediate Similarity 0.7554 NPC222524
Intermediate Similarity 0.7552 NPC144314
Intermediate Similarity 0.7551 NPC268077
Intermediate Similarity 0.7543 NPC470708
Intermediate Similarity 0.7542 NPC59567
Intermediate Similarity 0.7541 NPC2314
Intermediate Similarity 0.754 NPC276120
Intermediate Similarity 0.753 NPC145446
Intermediate Similarity 0.753 NPC137172
Intermediate Similarity 0.7526 NPC475597
Intermediate Similarity 0.7526 NPC475654
Intermediate Similarity 0.7526 NPC242728
Intermediate Similarity 0.7526 NPC473716
Intermediate Similarity 0.7514 NPC298979
Intermediate Similarity 0.7513 NPC237579
Intermediate Similarity 0.7513 NPC70290
Intermediate Similarity 0.7513 NPC14622
Intermediate Similarity 0.7513 NPC50548
Intermediate Similarity 0.7513 NPC73020
Intermediate Similarity 0.7513 NPC215098
Intermediate Similarity 0.7513 NPC46744
Intermediate Similarity 0.7513 NPC124302
Intermediate Similarity 0.75 NPC187678
Intermediate Similarity 0.75 NPC476151
Intermediate Similarity 0.75 NPC314682
Intermediate Similarity 0.75 NPC179825
Intermediate Similarity 0.75 NPC321505
Intermediate Similarity 0.75 NPC76079
Intermediate Similarity 0.75 NPC93593
Intermediate Similarity 0.75 NPC207971
Intermediate Similarity 0.75 NPC168409
Intermediate Similarity 0.75 NPC191376
Intermediate Similarity 0.7474 NPC267414
Intermediate Similarity 0.7473 NPC244554
Intermediate Similarity 0.747 NPC11147
Intermediate Similarity 0.747 NPC96406
Intermediate Similarity 0.7457 NPC7467
Intermediate Similarity 0.7449 NPC202771
Intermediate Similarity 0.7449 NPC119818
Intermediate Similarity 0.7449 NPC2173
Intermediate Similarity 0.7449 NPC328700
Intermediate Similarity 0.7444 NPC218614
Intermediate Similarity 0.7436 NPC72788
Intermediate Similarity 0.7436 NPC226652
Intermediate Similarity 0.7436 NPC314100
Intermediate Similarity 0.7436 NPC120671
Intermediate Similarity 0.7432 NPC75958
Intermediate Similarity 0.743 NPC160298
Intermediate Similarity 0.743 NPC477559
Intermediate Similarity 0.743 NPC165797
Intermediate Similarity 0.743 NPC266753
Intermediate Similarity 0.743 NPC232924
Intermediate Similarity 0.743 NPC306902
Intermediate Similarity 0.7427 NPC125852
Intermediate Similarity 0.7425 NPC7018
Intermediate Similarity 0.7423 NPC71124
Intermediate Similarity 0.7419 NPC121400
Intermediate Similarity 0.7419 NPC15919
Intermediate Similarity 0.7418 NPC210918
Intermediate Similarity 0.7414 NPC477565
Intermediate Similarity 0.7414 NPC103379
Intermediate Similarity 0.7413 NPC82541
Intermediate Similarity 0.7412 NPC282291
Intermediate Similarity 0.7412 NPC166137
Intermediate Similarity 0.741 NPC103947
Intermediate Similarity 0.741 NPC328419
Intermediate Similarity 0.741 NPC193673
Intermediate Similarity 0.741 NPC45783
Intermediate Similarity 0.741 NPC205915
Intermediate Similarity 0.741 NPC94280
Intermediate Similarity 0.741 NPC159150
Intermediate Similarity 0.7401 NPC276588
Intermediate Similarity 0.7401 NPC54379
Intermediate Similarity 0.7401 NPC278799
Intermediate Similarity 0.7401 NPC207757
Intermediate Similarity 0.7401 NPC184026
Intermediate Similarity 0.7401 NPC189266
Intermediate Similarity 0.7401 NPC193949
Intermediate Similarity 0.7401 NPC204828
Intermediate Similarity 0.7401 NPC39701
Intermediate Similarity 0.7401 NPC110416
Intermediate Similarity 0.7401 NPC172765
Intermediate Similarity 0.7401 NPC469817
Intermediate Similarity 0.7401 NPC249797
Intermediate Similarity 0.7401 NPC5238
Intermediate Similarity 0.7401 NPC169742
Intermediate Similarity 0.7401 NPC127674
Intermediate Similarity 0.7401 NPC2413
Intermediate Similarity 0.7401 NPC295691
Intermediate Similarity 0.7399 NPC210437
Intermediate Similarity 0.7399 NPC324081
Intermediate Similarity 0.7399 NPC106295
Intermediate Similarity 0.7399 NPC476144
Intermediate Similarity 0.7399 NPC51957
Intermediate Similarity 0.7399 NPC16107
Intermediate Similarity 0.7394 NPC275132
Intermediate Similarity 0.7391 NPC65403
Intermediate Similarity 0.7382 NPC82763
Intermediate Similarity 0.7381 NPC252107

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  510.27
ALogP  -2.9335
MLogP  3.77
XLogP  4.691
HDA  5
HBD  1
Rotatable Bonds  17
TPSA  88.54
RO5 Violation  1