Drug Information

Drug ID:  NPD5149
Drug Name:  Pf-04691502
Molecular Formula:  C22H27N5O4
Canonical SMILES:  OCCO[C@@H]1CC[C@H](CC1)n1c(=O)c(cc2c1nc(=N)[nH]c2C)c1ccc(nc1)OC
Standard InCHI:  InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/t15-,16-
Standard InCHIKey:  XDLYKKIQACFMJG-WKILWMFISA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5149

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 0.7225 NPC157931
Intermediate Similarity 0.7119 NPC316224
Intermediate Similarity 0.7074 NPC257851
Intermediate Similarity 0.7074 NPC244536
Intermediate Similarity 0.7049 NPC478006
Intermediate Similarity 0.7043 NPC66777
Intermediate Similarity 0.7043 NPC471762
Intermediate Similarity 0.7025 NPC314882
Intermediate Similarity 0.7016 NPC315467
Remote Similarity 0.6988 NPC478010
Remote Similarity 0.6988 NPC478009
Remote Similarity 0.6975 NPC75179
Remote Similarity 0.696 NPC128115
Remote Similarity 0.6947 NPC314270
Remote Similarity 0.6936 NPC477549
Remote Similarity 0.6923 NPC82548
Remote Similarity 0.692 NPC236668
Remote Similarity 0.6916 NPC168209
Remote Similarity 0.6889 NPC146976
Remote Similarity 0.6881 NPC328559
Remote Similarity 0.6878 NPC193238
Remote Similarity 0.6872 NPC325775
Remote Similarity 0.6864 NPC165349
Remote Similarity 0.6864 NPC47059
Remote Similarity 0.6864 NPC329708
Remote Similarity 0.6864 NPC118832
Remote Similarity 0.6864 NPC264166
Remote Similarity 0.6864 NPC274291
Remote Similarity 0.685 NPC478011
Remote Similarity 0.685 NPC478012
Remote Similarity 0.6844 NPC151781
Remote Similarity 0.6844 NPC74562
Remote Similarity 0.6844 NPC316181
Remote Similarity 0.684 NPC314056
Remote Similarity 0.6826 NPC175150
Remote Similarity 0.6826 NPC243633
Remote Similarity 0.6824 NPC314176
Remote Similarity 0.6822 NPC170751
Remote Similarity 0.682 NPC99891
Remote Similarity 0.682 NPC127085
Remote Similarity 0.6816 NPC174672
Remote Similarity 0.6812 NPC472099
Remote Similarity 0.6809 NPC89987
Remote Similarity 0.6804 NPC32451
Remote Similarity 0.6789 NPC472435
Remote Similarity 0.6789 NPC303374
Remote Similarity 0.6787 NPC210256
Remote Similarity 0.6786 NPC470020
Remote Similarity 0.6784 NPC471192
Remote Similarity 0.6776 NPC127647
Remote Similarity 0.6774 NPC473814
Remote Similarity 0.6774 NPC78767
Remote Similarity 0.6771 NPC476465
Remote Similarity 0.6771 NPC287208
Remote Similarity 0.6769 NPC313804
Remote Similarity 0.6769 NPC315804
Remote Similarity 0.6762 NPC322043
Remote Similarity 0.6759 NPC478013
Remote Similarity 0.6759 NPC135950
Remote Similarity 0.6759 NPC93390
Remote Similarity 0.6756 NPC242923
Remote Similarity 0.6744 NPC133140
Remote Similarity 0.6744 NPC195268
Remote Similarity 0.6743 NPC320748
Remote Similarity 0.6743 NPC324245
Remote Similarity 0.6741 NPC174758
Remote Similarity 0.6736 NPC472434
Remote Similarity 0.6726 NPC153980
Remote Similarity 0.6726 NPC6865
Remote Similarity 0.6714 NPC328798
Remote Similarity 0.6713 NPC307963
Remote Similarity 0.6712 NPC103361
Remote Similarity 0.6711 NPC147983
Remote Similarity 0.6711 NPC177996
Remote Similarity 0.6707 NPC472436
Remote Similarity 0.6696 NPC308906
Remote Similarity 0.6695 NPC125597
Remote Similarity 0.6695 NPC184680
Remote Similarity 0.6682 NPC309498
Remote Similarity 0.6682 NPC198401
Remote Similarity 0.6682 NPC20593
Remote Similarity 0.6682 NPC79223
Remote Similarity 0.6682 NPC182814
Remote Similarity 0.6681 NPC72956
Remote Similarity 0.6667 NPC470785
Remote Similarity 0.6667 NPC470784
Remote Similarity 0.6667 NPC317672
Remote Similarity 0.6652 NPC156044
Remote Similarity 0.6652 NPC292517
Remote Similarity 0.6652 NPC316403
Remote Similarity 0.6651 NPC251090
Remote Similarity 0.6639 NPC141053
Remote Similarity 0.6639 NPC475816
Remote Similarity 0.6638 NPC186351
Remote Similarity 0.6638 NPC148183
Remote Similarity 0.6638 NPC473317
Remote Similarity 0.6638 NPC152768
Remote Similarity 0.6637 NPC285558
Remote Similarity 0.6636 NPC476578
Remote Similarity 0.6636 NPC476582
Remote Similarity 0.6636 NPC4071
Remote Similarity 0.6623 NPC266931
Remote Similarity 0.6621 NPC74153
Remote Similarity 0.6621 NPC329024
Remote Similarity 0.662 NPC92111
Remote Similarity 0.661 NPC194740
Remote Similarity 0.6609 NPC220851
Remote Similarity 0.6609 NPC210434
Remote Similarity 0.6607 NPC472287
Remote Similarity 0.6607 NPC472286
Remote Similarity 0.6606 NPC315957
Remote Similarity 0.6604 NPC325093
Remote Similarity 0.6604 NPC327373
Remote Similarity 0.6598 NPC208522
Remote Similarity 0.6597 NPC471004
Remote Similarity 0.6597 NPC49547
Remote Similarity 0.6596 NPC319232
Remote Similarity 0.6596 NPC470018
Remote Similarity 0.6596 NPC24370
Remote Similarity 0.6582 NPC24019
Remote Similarity 0.658 NPC303658
Remote Similarity 0.6579 NPC112206
Remote Similarity 0.6579 NPC471194
Remote Similarity 0.6579 NPC264176
Remote Similarity 0.6579 NPC471193
Remote Similarity 0.6579 NPC202605
Remote Similarity 0.6574 NPC76748
Remote Similarity 0.6569 NPC323752
Remote Similarity 0.6569 NPC172222
Remote Similarity 0.6568 NPC74575
Remote Similarity 0.6567 NPC60621
Remote Similarity 0.6565 NPC274982
Remote Similarity 0.6565 NPC30570
Remote Similarity 0.6564 NPC471304
Remote Similarity 0.6564 NPC290689
Remote Similarity 0.6562 NPC12944
Remote Similarity 0.6562 NPC25442
Remote Similarity 0.6562 NPC476581
Remote Similarity 0.6562 NPC36229
Remote Similarity 0.6562 NPC16452
Remote Similarity 0.6561 NPC160127
Remote Similarity 0.6561 NPC50997
Remote Similarity 0.656 NPC473821
Remote Similarity 0.656 NPC289786
Remote Similarity 0.6559 NPC26543
Remote Similarity 0.6555 NPC160666
Remote Similarity 0.6553 NPC21638
Remote Similarity 0.6552 NPC17565
Remote Similarity 0.6549 NPC63041
Remote Similarity 0.6547 NPC295898
Remote Similarity 0.6542 NPC318020
Remote Similarity 0.6542 NPC208898
Remote Similarity 0.6542 NPC253675
Remote Similarity 0.654 NPC311906
Remote Similarity 0.6538 NPC249614
Remote Similarity 0.6538 NPC216612
Remote Similarity 0.6537 NPC162812
Remote Similarity 0.6537 NPC469727
Remote Similarity 0.6537 NPC305984
Remote Similarity 0.6533 NPC472111
Remote Similarity 0.6528 NPC296527
Remote Similarity 0.6527 NPC475720
Remote Similarity 0.6527 NPC196718
Remote Similarity 0.6527 NPC474192
Remote Similarity 0.6525 NPC473506
Remote Similarity 0.6524 NPC323969
Remote Similarity 0.6524 NPC54066
Remote Similarity 0.6522 NPC50562
Remote Similarity 0.6517 NPC107287
Remote Similarity 0.6516 NPC59033
Remote Similarity 0.6511 NPC322482
Remote Similarity 0.6511 NPC64216
Remote Similarity 0.6509 NPC471997
Remote Similarity 0.6509 NPC317010
Remote Similarity 0.6507 NPC111732
Remote Similarity 0.6507 NPC472098
Remote Similarity 0.6505 NPC471178
Remote Similarity 0.6504 NPC243850
Remote Similarity 0.6502 NPC138018
Remote Similarity 0.6502 NPC471614
Remote Similarity 0.65 NPC109922
Remote Similarity 0.6494 NPC67658
Remote Similarity 0.6494 NPC288349
Remote Similarity 0.649 NPC142385
Remote Similarity 0.6489 NPC289086
Remote Similarity 0.6488 NPC124542
Remote Similarity 0.6488 NPC59779
Remote Similarity 0.6488 NPC471177
Remote Similarity 0.6488 NPC28945
Remote Similarity 0.6488 NPC177404
Remote Similarity 0.6486 NPC192674
Remote Similarity 0.6484 NPC103230
Remote Similarity 0.6483 NPC475498
Remote Similarity 0.6483 NPC475137
Remote Similarity 0.6483 NPC473449
Remote Similarity 0.648 NPC329982
Remote Similarity 0.6479 NPC470474
Remote Similarity 0.6478 NPC54744
Remote Similarity 0.6478 NPC471080
Remote Similarity 0.6478 NPC469592

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  425.21
ALogP  -2.5632
MLogP  2.89
XLogP  1.428
HDA  8
HBD  3
Rotatable Bonds  9
TPSA  120.13
RO5 Violation  0