Drug Information

Drug ID:  NPD6618
Drug Name:  YM-758
Molecular Formula:  C26H32FN3O4
Canonical SMILES:  COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1CCCN(C1)CCNC(=O)c1ccc(cc1)F
Standard InCHI:  InChI=1S/C26H32FN3O4/c1-33-23-14-19-9-12-30(17-21(19)15-24(23)34-2)26(32)20-4-3-11-29(16-20)13-10-28-25(31)18-5-7-22(27)8-6-18/h5-8,14-15,20H,3-4,9-13,16-17H2,1-2H3,(H,28,31)/t20-/m1/s1
Standard InCHIKey:  MWLKUSHZNSYRKK-HXUWFJFHSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6618

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 0.8409 NPC222524
Intermediate Similarity 0.8323 NPC119669
Intermediate Similarity 0.8087 NPC477259
Intermediate Similarity 0.8087 NPC169387
Intermediate Similarity 0.807 NPC80129
Intermediate Similarity 0.807 NPC187022
Intermediate Similarity 0.8043 NPC208890
Intermediate Similarity 0.7989 NPC135006
Intermediate Similarity 0.7943 NPC153631
Intermediate Similarity 0.788 NPC116007
Intermediate Similarity 0.7857 NPC121400
Intermediate Similarity 0.7831 NPC477258
Intermediate Similarity 0.7797 NPC475393
Intermediate Similarity 0.7791 NPC476579
Intermediate Similarity 0.7789 NPC24228
Intermediate Similarity 0.7753 NPC284183
Intermediate Similarity 0.7753 NPC121275
Intermediate Similarity 0.7753 NPC4138
Intermediate Similarity 0.7738 NPC136860
Intermediate Similarity 0.7738 NPC476567
Intermediate Similarity 0.7738 NPC128019
Intermediate Similarity 0.7719 NPC7467
Intermediate Similarity 0.7697 NPC476569
Intermediate Similarity 0.7688 NPC83511
Intermediate Similarity 0.7661 NPC476144
Intermediate Similarity 0.7661 NPC210437
Intermediate Similarity 0.7661 NPC106295
Intermediate Similarity 0.7661 NPC51957
Intermediate Similarity 0.7661 NPC16107
Intermediate Similarity 0.7637 NPC67978
Intermediate Similarity 0.7637 NPC303581
Intermediate Similarity 0.7624 NPC86469
Intermediate Similarity 0.7622 NPC27887
Intermediate Similarity 0.7622 NPC160692
Intermediate Similarity 0.7622 NPC266425
Intermediate Similarity 0.7619 NPC328750
Intermediate Similarity 0.7619 NPC188163
Intermediate Similarity 0.7619 NPC213206
Intermediate Similarity 0.7619 NPC474915
Intermediate Similarity 0.7606 NPC124626
Intermediate Similarity 0.7592 NPC469815
Intermediate Similarity 0.7592 NPC469816
Intermediate Similarity 0.7582 NPC109925
Intermediate Similarity 0.7572 NPC60538
Intermediate Similarity 0.7572 NPC207824
Intermediate Similarity 0.7565 NPC71124
Intermediate Similarity 0.756 NPC314682
Intermediate Similarity 0.7554 NPC308267
Intermediate Similarity 0.7545 NPC253429
Intermediate Similarity 0.754 NPC102760
Intermediate Similarity 0.7514 NPC247639
Intermediate Similarity 0.7514 NPC25084
Intermediate Similarity 0.7514 NPC57512
Intermediate Similarity 0.75 NPC4669
Intermediate Similarity 0.7486 NPC76213
Intermediate Similarity 0.7486 NPC277669
Intermediate Similarity 0.7461 NPC125924
Intermediate Similarity 0.7446 NPC108434
Intermediate Similarity 0.7446 NPC475215
Intermediate Similarity 0.7446 NPC227683
Intermediate Similarity 0.7443 NPC476580
Intermediate Similarity 0.7439 NPC160193
Intermediate Similarity 0.7436 NPC5374
Intermediate Similarity 0.7432 NPC473748
Intermediate Similarity 0.743 NPC216816
Intermediate Similarity 0.743 NPC106786
Intermediate Similarity 0.7429 NPC88249
Intermediate Similarity 0.7429 NPC151895
Intermediate Similarity 0.7429 NPC192768
Intermediate Similarity 0.7429 NPC97221
Intermediate Similarity 0.7429 NPC220858
Intermediate Similarity 0.7424 NPC268077
Intermediate Similarity 0.7421 NPC471650
Intermediate Similarity 0.7416 NPC126519
Intermediate Similarity 0.7416 NPC170503
Intermediate Similarity 0.7416 NPC203784
Intermediate Similarity 0.7416 NPC146288
Intermediate Similarity 0.7403 NPC59567
Intermediate Similarity 0.7402 NPC38964
Intermediate Similarity 0.7401 NPC470708
Intermediate Similarity 0.7401 NPC477564
Intermediate Similarity 0.7401 NPC2295
Intermediate Similarity 0.7374 NPC207971
Intermediate Similarity 0.7371 NPC92541
Intermediate Similarity 0.7363 NPC2770
Intermediate Similarity 0.7363 NPC39103
Intermediate Similarity 0.7363 NPC231198
Intermediate Similarity 0.736 NPC207757
Intermediate Similarity 0.736 NPC39701
Intermediate Similarity 0.736 NPC249797
Intermediate Similarity 0.736 NPC138487
Intermediate Similarity 0.736 NPC5238
Intermediate Similarity 0.736 NPC278799
Intermediate Similarity 0.736 NPC172765
Intermediate Similarity 0.736 NPC184026
Intermediate Similarity 0.736 NPC54379
Intermediate Similarity 0.736 NPC127674
Intermediate Similarity 0.736 NPC204828
Intermediate Similarity 0.736 NPC110416
Intermediate Similarity 0.736 NPC189266
Intermediate Similarity 0.736 NPC2413
Intermediate Similarity 0.736 NPC469817
Intermediate Similarity 0.736 NPC41178
Intermediate Similarity 0.736 NPC276588
Intermediate Similarity 0.736 NPC193949
Intermediate Similarity 0.736 NPC295691
Intermediate Similarity 0.736 NPC216459
Intermediate Similarity 0.7358 NPC254957
Intermediate Similarity 0.7347 NPC267414
Intermediate Similarity 0.7345 NPC233029
Intermediate Similarity 0.7345 NPC210148
Intermediate Similarity 0.7341 NPC185838
Intermediate Similarity 0.734 NPC475479
Intermediate Similarity 0.734 NPC243454
Intermediate Similarity 0.7333 NPC281629
Intermediate Similarity 0.733 NPC82056
Intermediate Similarity 0.7317 NPC172403
Intermediate Similarity 0.7314 NPC24233
Intermediate Similarity 0.7314 NPC476571
Intermediate Similarity 0.7314 NPC135538
Intermediate Similarity 0.7314 NPC428
Intermediate Similarity 0.7314 NPC246587
Intermediate Similarity 0.7314 NPC147390
Intermediate Similarity 0.7314 NPC475959
Intermediate Similarity 0.731 NPC323204
Intermediate Similarity 0.7306 NPC226708
Intermediate Similarity 0.7302 NPC239584
Intermediate Similarity 0.7257 NPC476151
Intermediate Similarity 0.7257 NPC179825
Intermediate Similarity 0.7257 NPC191376
Intermediate Similarity 0.7257 NPC144863
Intermediate Similarity 0.7257 NPC321505
Intermediate Similarity 0.7247 NPC58661
Intermediate Similarity 0.7243 NPC241055
Intermediate Similarity 0.7234 NPC241704
Intermediate Similarity 0.7228 NPC268503
Intermediate Similarity 0.7228 NPC240841
Intermediate Similarity 0.7228 NPC42549
Intermediate Similarity 0.7228 NPC250846
Intermediate Similarity 0.7228 NPC317272
Intermediate Similarity 0.7228 NPC256012
Intermediate Similarity 0.7222 NPC471031
Intermediate Similarity 0.7222 NPC469689
Intermediate Similarity 0.7222 NPC31311
Intermediate Similarity 0.7222 NPC234392
Intermediate Similarity 0.7193 NPC231572
Intermediate Similarity 0.7191 NPC476568
Intermediate Similarity 0.7191 NPC8337
Intermediate Similarity 0.7191 NPC326316
Intermediate Similarity 0.7191 NPC85747
Intermediate Similarity 0.7191 NPC81733
Intermediate Similarity 0.7184 NPC294249
Intermediate Similarity 0.7178 NPC222561
Intermediate Similarity 0.7178 NPC308943
Intermediate Similarity 0.7175 NPC477565
Intermediate Similarity 0.7175 NPC103379
Intermediate Similarity 0.7175 NPC219162
Intermediate Similarity 0.7175 NPC470088
Intermediate Similarity 0.7174 NPC306669
Intermediate Similarity 0.7167 NPC93593
Intermediate Similarity 0.7158 NPC99723
Intermediate Similarity 0.7158 NPC32154
Intermediate Similarity 0.7151 NPC66573
Intermediate Similarity 0.7143 NPC118804
Intermediate Similarity 0.7143 NPC469978
Intermediate Similarity 0.7143 NPC35680
Intermediate Similarity 0.7143 NPC130926
Intermediate Similarity 0.7143 NPC111485
Intermediate Similarity 0.7135 NPC86144
Intermediate Similarity 0.7135 NPC225745
Intermediate Similarity 0.7135 NPC252107
Intermediate Similarity 0.7135 NPC220923
Intermediate Similarity 0.7135 NPC478189
Intermediate Similarity 0.7135 NPC304659
Intermediate Similarity 0.7135 NPC470707
Intermediate Similarity 0.7135 NPC476573
Intermediate Similarity 0.7135 NPC35627
Intermediate Similarity 0.7135 NPC81247
Intermediate Similarity 0.7128 NPC475597
Intermediate Similarity 0.7128 NPC473716
Intermediate Similarity 0.7121 NPC70290
Intermediate Similarity 0.7121 NPC73020
Intermediate Similarity 0.7121 NPC14622
Intermediate Similarity 0.7121 NPC46744
Intermediate Similarity 0.7121 NPC215098
Intermediate Similarity 0.7121 NPC124302
Intermediate Similarity 0.7119 NPC130941
Intermediate Similarity 0.7112 NPC164608
Intermediate Similarity 0.7108 NPC46990
Intermediate Similarity 0.7104 NPC475780
Intermediate Similarity 0.7104 NPC158900
Intermediate Similarity 0.7097 NPC284842
Intermediate Similarity 0.7097 NPC204947
Intermediate Similarity 0.7088 NPC476572
Intermediate Similarity 0.7085 NPC207239
Intermediate Similarity 0.7083 NPC138083
Intermediate Similarity 0.7081 NPC276944
Intermediate Similarity 0.7081 NPC238530
Intermediate Similarity 0.7081 NPC232514
Intermediate Similarity 0.7077 NPC82457

Drug Structure

External Identifiers

TTD   DIB012264
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  469.24
ALogP  -0.7322
MLogP  3.44
XLogP  2.707
HDA  5
HBD  1
Rotatable Bonds  12
TPSA  71.11
RO5 Violation  0