Drug Information

Drug ID:  NPD5365
Drug Name:  SQ109
Molecular Formula:  C22H38N2
Canonical SMILES:  C/C(=CCNCCNC1C2CC3CC1CC(C2)C3)/CCC=C(C)C
Standard InCHI:  InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+
Standard InCHIKey:  JFIBVDBTCDTBRH-REZTVBANSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD5365

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 0.8052 NPC211322
Intermediate Similarity 0.775 NPC472312
Intermediate Similarity 0.7722 NPC12035
Intermediate Similarity 0.7625 NPC329782
Intermediate Similarity 0.7625 NPC118329
Intermediate Similarity 0.7625 NPC152039
Intermediate Similarity 0.7465 NPC472544
Intermediate Similarity 0.7195 NPC474122
Intermediate Similarity 0.7143 NPC21773
Intermediate Similarity 0.7143 NPC265789
Intermediate Similarity 0.7059 NPC24733
Intermediate Similarity 0.7 NPC174803
Intermediate Similarity 0.7 NPC259989
Intermediate Similarity 0.7 NPC7214
Remote Similarity 0.6962 NPC476904
Remote Similarity 0.6944 NPC317778
Remote Similarity 0.6706 NPC283277
Remote Similarity 0.6705 NPC43308
Remote Similarity 0.6667 NPC324944
Remote Similarity 0.663 NPC476754
Remote Similarity 0.6628 NPC171639
Remote Similarity 0.6591 NPC157479
Remote Similarity 0.6552 NPC116881
Remote Similarity 0.6552 NPC57163
Remote Similarity 0.6528 NPC173815
Remote Similarity 0.6522 NPC476752
Remote Similarity 0.6522 NPC476753
Remote Similarity 0.6512 NPC215474
Remote Similarity 0.65 NPC476329
Remote Similarity 0.6484 NPC84171
Remote Similarity 0.6477 NPC147513
Remote Similarity 0.6463 NPC125828
Remote Similarity 0.6447 NPC476559
Remote Similarity 0.6438 NPC231129
Remote Similarity 0.64 NPC219621
Remote Similarity 0.6389 NPC318036
Remote Similarity 0.6364 NPC469970
Remote Similarity 0.6351 NPC82919
Remote Similarity 0.6329 NPC271640
Remote Similarity 0.6327 NPC58200
Remote Similarity 0.625 NPC21667
Remote Similarity 0.625 NPC138409
Remote Similarity 0.625 NPC184919
Remote Similarity 0.6234 NPC53276
Remote Similarity 0.619 NPC476308
Remote Similarity 0.6111 NPC152684
Remote Similarity 0.6104 NPC145715
Remote Similarity 0.6082 NPC474164
Remote Similarity 0.6081 NPC470369
Remote Similarity 0.6081 NPC470370
Remote Similarity 0.6076 NPC37792
Remote Similarity 0.6044 NPC166458
Remote Similarity 0.6042 NPC119225
Remote Similarity 0.6042 NPC476261
Remote Similarity 0.6042 NPC470382
Remote Similarity 0.6042 NPC471635
Remote Similarity 0.6042 NPC25033
Remote Similarity 0.6026 NPC473959
Remote Similarity 0.6023 NPC90150
Remote Similarity 0.6 NPC476135
Remote Similarity 0.6 NPC471867
Remote Similarity 0.5976 NPC472543
Remote Similarity 0.596 NPC135799
Remote Similarity 0.5934 NPC311769
Remote Similarity 0.5934 NPC182106
Remote Similarity 0.5918 NPC167419
Remote Similarity 0.5914 NPC259252
Remote Similarity 0.5905 NPC472313
Remote Similarity 0.5867 NPC474457
Remote Similarity 0.5865 NPC159367
Remote Similarity 0.5857 NPC106990
Remote Similarity 0.5844 NPC311809
Remote Similarity 0.5842 NPC176012
Remote Similarity 0.5825 NPC230677
Remote Similarity 0.5814 NPC25110
Remote Similarity 0.5794 NPC474452
Remote Similarity 0.5789 NPC472830
Remote Similarity 0.5765 NPC78562
Remote Similarity 0.5765 NPC473588
Remote Similarity 0.5761 NPC75810
Remote Similarity 0.5758 NPC15231
Remote Similarity 0.5743 NPC118275
Remote Similarity 0.5714 NPC21781
Remote Similarity 0.5714 NPC474455
Remote Similarity 0.5714 NPC474454
Remote Similarity 0.5714 NPC472827
Remote Similarity 0.5714 NPC474420
Remote Similarity 0.5714 NPC329430
Remote Similarity 0.5701 NPC474459
Remote Similarity 0.5701 NPC79238
Remote Similarity 0.5699 NPC56107
Remote Similarity 0.5682 NPC475363
Remote Similarity 0.5682 NPC473972
Remote Similarity 0.5682 NPC473971
Remote Similarity 0.5679 NPC474456
Remote Similarity 0.5673 NPC233256
Remote Similarity 0.5673 NPC195841
Remote Similarity 0.5667 NPC257962
Remote Similarity 0.5658 NPC474415
Remote Similarity 0.5658 NPC475696
Remote Similarity 0.5658 NPC474528
Remote Similarity 0.5634 NPC22765
Remote Similarity 0.5618 NPC57599
Remote Similarity 0.561 NPC477460
Remote Similarity 0.561 NPC76869
Remote Similarity 0.5604 NPC471868
Remote Similarity 0.56 NPC469770

Drug Structure

External Identifiers

TTD   DIB003852
DrugBank   DB05186
ChEMBL   CHEMBL561057
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5274428
ChEBI  
CAS Number  502487-67-4

Drug Properties

Molecular Weight  330.30
ALogP  1.0196
MLogP  3.66
XLogP  5.219
HDA  2
HBD  2
Rotatable Bonds  12
TPSA  24.06
RO5 Violation  1