Drug Information

Drug ID:  NPD5081
Drug Name:  Pf-00477736
Molecular Formula:  C22H25N7O2
Canonical SMILES:  Cn1ncc(c1)c1nc2c3c1c[nH]nc(c3cc(c2)N=C(C(C1CCCCC1)N)O)O
Standard InCHI:  InChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,24H,2-6,23H2,1H3,(H,26,31)(H,28,30)
Standard InCHIKey:  YFNWWNRZJGMDBR-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5081

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 0.7174 NPC131718
Intermediate Similarity 0.7143 NPC313791
Intermediate Similarity 0.7065 NPC229332
Intermediate Similarity 0.7037 NPC194411
Intermediate Similarity 0.7031 NPC68354
Intermediate Similarity 0.7021 NPC474561
Intermediate Similarity 0.7021 NPC49954
Intermediate Similarity 0.7021 NPC160105
Intermediate Similarity 0.701 NPC233936
Intermediate Similarity 0.7005 NPC102423
Intermediate Similarity 0.7005 NPC317030
Remote Similarity 0.6995 NPC176199
Remote Similarity 0.6995 NPC215795
Remote Similarity 0.6971 NPC314957
Remote Similarity 0.6965 NPC133366
Remote Similarity 0.6954 NPC474707
Remote Similarity 0.6935 NPC95783
Remote Similarity 0.6927 NPC275305
Remote Similarity 0.6927 NPC37423
Remote Similarity 0.6919 NPC204565
Remote Similarity 0.6915 NPC476118
Remote Similarity 0.6915 NPC474177
Remote Similarity 0.6904 NPC15102
Remote Similarity 0.6902 NPC25008
Remote Similarity 0.6902 NPC469760
Remote Similarity 0.6902 NPC469765
Remote Similarity 0.6902 NPC469786
Remote Similarity 0.6902 NPC469763
Remote Similarity 0.6902 NPC73952
Remote Similarity 0.6902 NPC259644
Remote Similarity 0.6897 NPC77555
Remote Similarity 0.6895 NPC63751
Remote Similarity 0.6884 NPC65215
Remote Similarity 0.6884 NPC173028
Remote Similarity 0.6875 NPC314603
Remote Similarity 0.6865 NPC211572
Remote Similarity 0.6865 NPC75540
Remote Similarity 0.6865 NPC70922
Remote Similarity 0.6865 NPC80597
Remote Similarity 0.6865 NPC212376
Remote Similarity 0.6862 NPC282231
Remote Similarity 0.6856 NPC59269
Remote Similarity 0.6847 NPC472193
Remote Similarity 0.6825 NPC311276
Remote Similarity 0.6809 NPC279918
Remote Similarity 0.6806 NPC201700
Remote Similarity 0.6793 NPC24678
Remote Similarity 0.6793 NPC105818
Remote Similarity 0.6791 NPC469762
Remote Similarity 0.6791 NPC212742
Remote Similarity 0.6782 NPC99666
Remote Similarity 0.6755 NPC92796
Remote Similarity 0.6755 NPC135141
Remote Similarity 0.6741 NPC180504
Remote Similarity 0.6738 NPC469785
Remote Similarity 0.6737 NPC194640
Remote Similarity 0.6734 NPC314002
Remote Similarity 0.6731 NPC476073
Remote Similarity 0.673 NPC477111
Remote Similarity 0.6718 NPC150048
Remote Similarity 0.6718 NPC203754
Remote Similarity 0.67 NPC171171
Remote Similarity 0.67 NPC94752
Remote Similarity 0.6699 NPC265576
Remote Similarity 0.6699 NPC98715
Remote Similarity 0.6684 NPC151939
Remote Similarity 0.6683 NPC300183
Remote Similarity 0.6683 NPC204717
Remote Similarity 0.6667 NPC230869
Remote Similarity 0.6667 NPC318065
Remote Similarity 0.6667 NPC56765
Remote Similarity 0.6667 NPC54988
Remote Similarity 0.6667 NPC159856
Remote Similarity 0.6667 NPC314372
Remote Similarity 0.6667 NPC49217
Remote Similarity 0.6667 NPC206819
Remote Similarity 0.665 NPC188387
Remote Similarity 0.665 NPC213468
Remote Similarity 0.665 NPC476319
Remote Similarity 0.665 NPC163421
Remote Similarity 0.6649 NPC162268
Remote Similarity 0.6635 NPC477113
Remote Similarity 0.6634 NPC157828
Remote Similarity 0.6634 NPC195239
Remote Similarity 0.6633 NPC48938
Remote Similarity 0.6633 NPC220765
Remote Similarity 0.6618 NPC131887
Remote Similarity 0.6615 NPC34508
Remote Similarity 0.6604 NPC46225
Remote Similarity 0.6604 NPC225821
Remote Similarity 0.6602 NPC194967
Remote Similarity 0.6602 NPC11445
Remote Similarity 0.6599 NPC248454
Remote Similarity 0.6598 NPC280548
Remote Similarity 0.6584 NPC46580
Remote Similarity 0.6582 NPC471579
Remote Similarity 0.658 NPC98187
Remote Similarity 0.6579 NPC41257
Remote Similarity 0.6577 NPC98371
Remote Similarity 0.6577 NPC313884
Remote Similarity 0.6573 NPC127677
Remote Similarity 0.6573 NPC258062
Remote Similarity 0.6571 NPC470678
Remote Similarity 0.6562 NPC40779
Remote Similarity 0.6561 NPC141353
Remote Similarity 0.6561 NPC51054
Remote Similarity 0.6557 NPC190296
Remote Similarity 0.6557 NPC475288
Remote Similarity 0.6553 NPC195314
Remote Similarity 0.6552 NPC213629
Remote Similarity 0.6552 NPC321708
Remote Similarity 0.6537 NPC324149
Remote Similarity 0.6533 NPC300688
Remote Similarity 0.653 NPC477609
Remote Similarity 0.6526 NPC286427
Remote Similarity 0.6526 NPC129721
Remote Similarity 0.6517 NPC472294
Remote Similarity 0.651 NPC476231
Remote Similarity 0.6509 NPC475070
Remote Similarity 0.6508 NPC38736
Remote Similarity 0.6507 NPC32200
Remote Similarity 0.6497 NPC469938
Remote Similarity 0.6485 NPC280290
Remote Similarity 0.6482 NPC270009
Remote Similarity 0.648 NPC470498
Remote Similarity 0.648 NPC158129
Remote Similarity 0.6477 NPC90723
Remote Similarity 0.6477 NPC472587
Remote Similarity 0.6476 NPC106771
Remote Similarity 0.6476 NPC23420
Remote Similarity 0.6476 NPC303820
Remote Similarity 0.6476 NPC205254
Remote Similarity 0.6474 NPC184476
Remote Similarity 0.6471 NPC37548
Remote Similarity 0.6468 NPC163055
Remote Similarity 0.6468 NPC19679
Remote Similarity 0.6465 NPC267885
Remote Similarity 0.6465 NPC271862
Remote Similarity 0.6452 NPC87856
Remote Similarity 0.6452 NPC151976
Remote Similarity 0.6449 NPC166492
Remote Similarity 0.6449 NPC473362
Remote Similarity 0.6447 NPC259545
Remote Similarity 0.6447 NPC471294
Remote Similarity 0.6445 NPC94211
Remote Similarity 0.6445 NPC52909
Remote Similarity 0.6445 NPC475935
Remote Similarity 0.6442 NPC205403
Remote Similarity 0.6442 NPC242209
Remote Similarity 0.6438 NPC204491
Remote Similarity 0.6438 NPC203614
Remote Similarity 0.6438 NPC477110
Remote Similarity 0.6436 NPC53947
Remote Similarity 0.6436 NPC228835
Remote Similarity 0.6432 NPC184964
Remote Similarity 0.6425 NPC307963
Remote Similarity 0.6425 NPC16667
Remote Similarity 0.6422 NPC267965
Remote Similarity 0.6422 NPC278434
Remote Similarity 0.6422 NPC477610
Remote Similarity 0.6418 NPC192270
Remote Similarity 0.6415 NPC193761
Remote Similarity 0.6414 NPC149155
Remote Similarity 0.6414 NPC110500
Remote Similarity 0.6414 NPC203468
Remote Similarity 0.6411 NPC156704
Remote Similarity 0.64 NPC126709
Remote Similarity 0.64 NPC232340
Remote Similarity 0.64 NPC248041
Remote Similarity 0.6398 NPC315491
Remote Similarity 0.6398 NPC45459
Remote Similarity 0.6392 NPC476446
Remote Similarity 0.6392 NPC159319
Remote Similarity 0.6392 NPC469813
Remote Similarity 0.6392 NPC78375
Remote Similarity 0.639 NPC246700
Remote Similarity 0.639 NPC32771
Remote Similarity 0.6387 NPC285469
Remote Similarity 0.6387 NPC477889
Remote Similarity 0.6382 NPC288785
Remote Similarity 0.6378 NPC477890
Remote Similarity 0.6377 NPC304187
Remote Similarity 0.6377 NPC477166
Remote Similarity 0.6373 NPC44773
Remote Similarity 0.6373 NPC235684
Remote Similarity 0.6373 NPC215584
Remote Similarity 0.6369 NPC324611
Remote Similarity 0.6364 NPC476950
Remote Similarity 0.6364 NPC132211
Remote Similarity 0.6359 NPC469783
Remote Similarity 0.6359 NPC469768
Remote Similarity 0.6359 NPC469761
Remote Similarity 0.6359 NPC469779
Remote Similarity 0.6359 NPC83111
Remote Similarity 0.6359 NPC469780
Remote Similarity 0.6359 NPC469784
Remote Similarity 0.6359 NPC469767
Remote Similarity 0.6355 NPC284678
Remote Similarity 0.6351 NPC293917
Remote Similarity 0.6351 NPC100321

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  419.21
ALogP  -2.3884
MLogP  2.89
XLogP  3.637
HDA  9
HBD  4
Rotatable Bonds  8
TPSA  133.41
RO5 Violation  0