Drug Information

Drug ID:  NPD6612
Drug Name:  RPL-554
Molecular Formula:  C26H31N5O4
Canonical SMILES:  COc1cc2c(cc1OC)CCn1c2c/c(=Nc2c(C)cc(cc2C)C)/n(c1=O)CCNC(=N)O
Standard InCHI:  InChI=1S/C26H31N5O4/c1-15-10-16(2)24(17(3)11-15)29-23-14-20-19-13-22(35-5)21(34-4)12-18(19)6-8-30(20)26(33)31(23)9-7-28-25(27)32/h10-14H,6-9H2,1-5H3,(H3,27,28,32)/b29-23+
Standard InCHIKey:  CSOBIBXVIYAXFM-BYNJWEBRSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6612

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 0.7795 NPC79213
Intermediate Similarity 0.77 NPC25897
Intermediate Similarity 0.7512 NPC261388
Intermediate Similarity 0.7473 NPC13397
Intermediate Similarity 0.7448 NPC285941
Intermediate Similarity 0.7432 NPC476568
Intermediate Similarity 0.7423 NPC190461
Intermediate Similarity 0.738 NPC216816
Intermediate Similarity 0.7374 NPC320088
Intermediate Similarity 0.7366 NPC203784
Intermediate Similarity 0.7366 NPC126519
Intermediate Similarity 0.7366 NPC170503
Intermediate Similarity 0.736 NPC276674
Intermediate Similarity 0.736 NPC33902
Intermediate Similarity 0.7322 NPC207824
Intermediate Similarity 0.7322 NPC60538
Intermediate Similarity 0.7312 NPC187022
Intermediate Similarity 0.7312 NPC80129
Intermediate Similarity 0.7292 NPC66573
Intermediate Similarity 0.7277 NPC35627
Intermediate Similarity 0.7277 NPC81247
Intermediate Similarity 0.7277 NPC476573
Intermediate Similarity 0.7254 NPC69712
Intermediate Similarity 0.7254 NPC477562
Intermediate Similarity 0.7254 NPC26240
Intermediate Similarity 0.7243 NPC277669
Intermediate Similarity 0.7243 NPC76213
Intermediate Similarity 0.7225 NPC284183
Intermediate Similarity 0.7225 NPC121275
Intermediate Similarity 0.7225 NPC4138
Intermediate Similarity 0.722 NPC212163
Intermediate Similarity 0.7194 NPC287588
Intermediate Similarity 0.7182 NPC476567
Intermediate Similarity 0.7182 NPC128019
Intermediate Similarity 0.7182 NPC136860
Intermediate Similarity 0.7179 NPC66341
Intermediate Similarity 0.7179 NPC477020
Intermediate Similarity 0.7179 NPC192135
Intermediate Similarity 0.7167 NPC474915
Intermediate Similarity 0.7167 NPC213206
Intermediate Similarity 0.7167 NPC328750
Intermediate Similarity 0.7167 NPC188163
Intermediate Similarity 0.7166 NPC2295
Intermediate Similarity 0.7166 NPC477564
Intermediate Similarity 0.7165 NPC109925
Intermediate Similarity 0.7164 NPC474904
Intermediate Similarity 0.7164 NPC312531
Intermediate Similarity 0.7163 NPC473460
Intermediate Similarity 0.7151 NPC81733
Intermediate Similarity 0.7151 NPC326316
Intermediate Similarity 0.715 NPC295676
Intermediate Similarity 0.715 NPC471604
Intermediate Similarity 0.715 NPC204947
Intermediate Similarity 0.7143 NPC78284
Intermediate Similarity 0.7136 NPC249405
Intermediate Similarity 0.7128 NPC325871
Intermediate Similarity 0.7128 NPC99659
Intermediate Similarity 0.7128 NPC93593
Intermediate Similarity 0.712 NPC24954
Intermediate Similarity 0.7112 NPC476580
Intermediate Similarity 0.7111 NPC314682
Intermediate Similarity 0.7104 NPC185838
Intermediate Similarity 0.7098 NPC86144
Intermediate Similarity 0.7098 NPC304659
Intermediate Similarity 0.7097 NPC97221
Intermediate Similarity 0.7097 NPC192768
Intermediate Similarity 0.7097 NPC88249
Intermediate Similarity 0.7097 NPC151895
Intermediate Similarity 0.7097 NPC220858
Intermediate Similarity 0.7095 NPC253429
Intermediate Similarity 0.7085 NPC179704
Intermediate Similarity 0.7083 NPC324144
Intermediate Similarity 0.7083 NPC475393
Intermediate Similarity 0.7081 NPC135538
Intermediate Similarity 0.7081 NPC246587
Intermediate Similarity 0.7081 NPC24233
Intermediate Similarity 0.7081 NPC476571
Intermediate Similarity 0.7081 NPC147390
Intermediate Similarity 0.7081 NPC428
Intermediate Similarity 0.7077 NPC6152
Intermediate Similarity 0.7068 NPC27410
Intermediate Similarity 0.7068 NPC166014
Intermediate Similarity 0.7062 NPC160692
Intermediate Similarity 0.7056 NPC181905
Intermediate Similarity 0.7053 NPC476572
Intermediate Similarity 0.7048 NPC244606
Intermediate Similarity 0.7048 NPC156728
Intermediate Similarity 0.7047 NPC136508
Intermediate Similarity 0.7047 NPC78222
Intermediate Similarity 0.7047 NPC477563
Intermediate Similarity 0.7047 NPC13504
Intermediate Similarity 0.7047 NPC306843
Intermediate Similarity 0.7047 NPC96603
Intermediate Similarity 0.7047 NPC196447
Intermediate Similarity 0.7047 NPC253043
Intermediate Similarity 0.7047 NPC212794
Intermediate Similarity 0.7035 NPC474507
Intermediate Similarity 0.703 NPC477186
Intermediate Similarity 0.7027 NPC191376
Intermediate Similarity 0.7027 NPC51957
Intermediate Similarity 0.7027 NPC476144
Intermediate Similarity 0.7027 NPC16107
Intermediate Similarity 0.7027 NPC210437
Intermediate Similarity 0.7027 NPC106295
Intermediate Similarity 0.7027 NPC179825
Intermediate Similarity 0.7027 NPC321505
Intermediate Similarity 0.7027 NPC476151
Intermediate Similarity 0.7026 NPC241055
Intermediate Similarity 0.7019 NPC127178
Intermediate Similarity 0.7005 NPC4669
Intermediate Similarity 0.7 NPC57512
Intermediate Similarity 0.7 NPC155442
Intermediate Similarity 0.7 NPC280272
Intermediate Similarity 0.7 NPC312918
Intermediate Similarity 0.7 NPC476574
Intermediate Similarity 0.7 NPC477561
Remote Similarity 0.6995 NPC189470
Remote Similarity 0.699 NPC152212
Remote Similarity 0.6989 NPC7467
Remote Similarity 0.6989 NPC130941
Remote Similarity 0.6974 NPC145832
Remote Similarity 0.6974 NPC158376
Remote Similarity 0.6974 NPC12053
Remote Similarity 0.6974 NPC117188
Remote Similarity 0.6974 NPC205421
Remote Similarity 0.6974 NPC474931
Remote Similarity 0.6974 NPC81218
Remote Similarity 0.6974 NPC306555
Remote Similarity 0.6965 NPC116284
Remote Similarity 0.6959 NPC168409
Remote Similarity 0.6957 NPC294249
Remote Similarity 0.6954 NPC475215
Remote Similarity 0.6954 NPC108434
Remote Similarity 0.6952 NPC477565
Remote Similarity 0.6952 NPC92541
Remote Similarity 0.6952 NPC103379
Remote Similarity 0.6952 NPC219162
Remote Similarity 0.6947 NPC172765
Remote Similarity 0.6947 NPC127674
Remote Similarity 0.6947 NPC276588
Remote Similarity 0.6947 NPC54379
Remote Similarity 0.6947 NPC469817
Remote Similarity 0.6947 NPC5238
Remote Similarity 0.6947 NPC295691
Remote Similarity 0.6947 NPC193949
Remote Similarity 0.6947 NPC39701
Remote Similarity 0.6947 NPC278799
Remote Similarity 0.6947 NPC204828
Remote Similarity 0.6947 NPC207757
Remote Similarity 0.6947 NPC110416
Remote Similarity 0.6947 NPC189266
Remote Similarity 0.6947 NPC249797
Remote Similarity 0.6947 NPC184026
Remote Similarity 0.6947 NPC2413
Remote Similarity 0.6935 NPC173416
Remote Similarity 0.6935 NPC476577
Remote Similarity 0.6935 NPC148709
Remote Similarity 0.6931 NPC135772
Remote Similarity 0.6923 NPC17677
Remote Similarity 0.6911 NPC186063
Remote Similarity 0.6907 NPC233650
Remote Similarity 0.6901 NPC16249
Remote Similarity 0.69 NPC260118
Remote Similarity 0.6898 NPC475959
Remote Similarity 0.6895 NPC292003
Remote Similarity 0.6893 NPC160193
Remote Similarity 0.6891 NPC306902
Remote Similarity 0.6891 NPC477559
Remote Similarity 0.6891 NPC266753
Remote Similarity 0.6891 NPC232924
Remote Similarity 0.6891 NPC160298
Remote Similarity 0.6888 NPC298979
Remote Similarity 0.6888 NPC85482
Remote Similarity 0.6887 NPC473422
Remote Similarity 0.6884 NPC477558
Remote Similarity 0.6872 NPC16805
Remote Similarity 0.6872 NPC302527
Remote Similarity 0.6872 NPC134858
Remote Similarity 0.6872 NPC167546
Remote Similarity 0.6869 NPC239775
Remote Similarity 0.6866 NPC258695
Remote Similarity 0.6866 NPC470879
Remote Similarity 0.6866 NPC220961
Remote Similarity 0.6866 NPC192939
Remote Similarity 0.6866 NPC215747
Remote Similarity 0.6863 NPC57036
Remote Similarity 0.6856 NPC60186
Remote Similarity 0.6856 NPC247251
Remote Similarity 0.685 NPC265383
Remote Similarity 0.6845 NPC253883
Remote Similarity 0.6845 NPC144863
Remote Similarity 0.6845 NPC95075
Remote Similarity 0.6845 NPC90844
Remote Similarity 0.6842 NPC233029
Remote Similarity 0.6842 NPC26601
Remote Similarity 0.6842 NPC210148
Remote Similarity 0.6839 NPC111485
Remote Similarity 0.6837 NPC24264
Remote Similarity 0.6837 NPC476432
Remote Similarity 0.6833 NPC478007

Drug Structure

External Identifiers

TTD   DIB002699
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  477.24
ALogP  1.3596
MLogP  3.33
XLogP  4.192
HDA  7
HBD  3
Rotatable Bonds  13
TPSA  110.48
RO5 Violation  0