Natural Product: NPC477419

Natural Product ID:  NPC477419
Common Name:   Discorhabdin H2
IUPAC Name:  
Synonyms:   Discorhabdin H2
Molecular Formula:   C25H22N6O4S2.2C2HF3O2
Standard InCHIKey:  XYOFYZCUVHNSOB-XBHUFHNPSA-N
Standard InCHI:  InChI=1S/C25H22N6O4S2.2C2HF3O2/c1-30-8-28-23(11(30)4-10(26)24(34)35)37-22-19-12(32)5-13-25(22)6-14(36-13)29-18-16(25)20-15-9(2-3-31(19)20)7-27-17(15)21(18)33;2*3-2(4,5)1(6)7/h5,7-8,10,14,19,22H,2-4,6,26H2,1H3,(H2,27,29,33,34,35);2*(H,6,7)/t10-,14+,19-,22+,25-;;/m0../s1
Canonical SMILES:  OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[O-]C(=O)[C@H](Cc1c([nH]c[n+]1C)S[C@@H]1[C@@H]2C(=O)C=C3[C@@]41C[C@@H](S3)NC1=C4C3=C4C(=CN=C4C1=O)CCN23)N
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO32733 latrunculia sp. Species Latrunculiidae Eukaryota New Zealand PMID[20860391]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT168 Cell Line P388 Mus musculus IC50 > 8200 nM 20860391

  Similar Natural Products in NPASS

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

●  The left chart: Distribution of similarity level between NPC477419 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC477417
0.7911 Intermediate Similarity NPC477420
0.7911 Intermediate Similarity NPC477418
0.625 Remote Similarity NPC477118
0.6239 Remote Similarity NPC476252
0.6238 Remote Similarity NPC60537
0.6233 Remote Similarity NPC476143
0.6221 Remote Similarity NPC469359
0.6221 Remote Similarity NPC477120
0.6162 Remote Similarity NPC327477
0.6154 Remote Similarity NPC286696
0.6121 Remote Similarity NPC477119
0.6094 Remote Similarity NPC476158
0.6087 Remote Similarity NPC469577
0.6087 Remote Similarity NPC475410
0.6071 Remote Similarity NPC185903
0.6059 Remote Similarity NPC477416
0.6045 Remote Similarity NPC477415
0.6045 Remote Similarity NPC474259
0.6045 Remote Similarity NPC23476
0.602 Remote Similarity NPC210947
0.6 Remote Similarity NPC469563
0.6 Remote Similarity NPC18223
0.6 Remote Similarity NPC237812
0.5992 Remote Similarity NPC238945
0.5991 Remote Similarity NPC71238
0.5991 Remote Similarity NPC469578
0.5983 Remote Similarity NPC54981
0.594 Remote Similarity NPC469562
0.594 Remote Similarity NPC220594
0.5938 Remote Similarity NPC313504
0.5911 Remote Similarity NPC477414
0.5911 Remote Similarity NPC225622
0.5911 Remote Similarity NPC221726
0.5897 Remote Similarity NPC126634
0.5843 Remote Similarity NPC314774
0.5843 Remote Similarity NPC315126
0.5837 Remote Similarity NPC323244
0.5825 Remote Similarity NPC25465
0.5796 Remote Similarity NPC201900
0.5787 Remote Similarity NPC143075
0.5781 Remote Similarity NPC324815
0.575 Remote Similarity NPC177996
0.575 Remote Similarity NPC147983
0.5748 Remote Similarity NPC39092
0.5744 Remote Similarity NPC235501
0.5744 Remote Similarity NPC470138
0.5743 Remote Similarity NPC328924
0.5742 Remote Similarity NPC472833
0.5735 Remote Similarity NPC18308
0.5735 Remote Similarity NPC124276
0.5735 Remote Similarity NPC472832
0.572 Remote Similarity NPC63279
0.5707 Remote Similarity NPC470140
0.57 Remote Similarity NPC470139
0.5697 Remote Similarity NPC297642
0.5693 Remote Similarity NPC8590
0.5686 Remote Similarity NPC295452
0.5686 Remote Similarity NPC171393
0.5663 Remote Similarity NPC69843
0.5662 Remote Similarity NPC477634
0.5654 Remote Similarity NPC116555
0.5639 Remote Similarity NPC268966
0.5602 Remote Similarity NPC282247
0.56 Remote Similarity NPC470141

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC477419 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.6897 Remote Similarity NPD3108 Clinical (unspecified phase)
0.6535 Remote Similarity NPD3130 Discontinued
0.6432 Remote Similarity NPD8261 Discontinued
0.6316 Remote Similarity NPD3105 Discontinued
0.6256 Remote Similarity NPD2604 Approved
0.6238 Remote Similarity NPD2180 Approved
0.6173 Remote Similarity NPD1451 Approved
0.6166 Remote Similarity NPD9628 Approved
0.6111 Remote Similarity NPD9627 Approved
0.6091 Remote Similarity NPD5935 Discontinued
0.6071 Remote Similarity NPD875 Clinical (unspecified phase)
0.6062 Remote Similarity NPD5461 Discontinued
0.6061 Remote Similarity NPD5342 Clinical (unspecified phase)
0.6034 Remote Similarity NPD6628 Discontinued
0.601 Remote Similarity NPD9183 Clinical (unspecified phase)
0.6009 Remote Similarity NPD3347 Clinical (unspecified phase)
0.6 Remote Similarity NPD9133 Approved
0.5992 Remote Similarity NPD8075 Discontinued
0.5984 Remote Similarity NPD2893 Phase 3
0.5983 Remote Similarity NPD3497 Clinical (unspecified phase)
0.5975 Remote Similarity NPD5046 Discontinued
0.5955 Remote Similarity NPD7245 Approved
0.5955 Remote Similarity NPD7246 Clinical (unspecified phase)
0.5949 Remote Similarity NPD576 Discontinued
0.5942 Remote Similarity NPD3697 Discontinued
0.5924 Remote Similarity NPD8271 Discontinued
0.5923 Remote Similarity NPD7981 Discontinued
0.5885 Remote Similarity NPD8641 Approved
0.588 Remote Similarity NPD7834 Approved
0.5874 Remote Similarity NPD1731 Clinical (unspecified phase)
0.5872 Remote Similarity NPD3966 Clinical (unspecified phase)
0.5837 Remote Similarity NPD3967 Approved
0.5829 Remote Similarity NPD5768 Phase 2
0.5826 Remote Similarity NPD6381 Phase 2
0.5821 Remote Similarity NPD3706 Clinical (unspecified phase)
0.5805 Remote Similarity NPD7465 Suspended
0.5792 Remote Similarity NPD5524 Approved
0.5792 Remote Similarity NPD5523 Approved
0.5787 Remote Similarity NPD2443 Approved
0.5787 Remote Similarity NPD2442 Approved
0.5779 Remote Similarity NPD6173 Approved
0.5772 Remote Similarity NPD8292 Phase 2
0.5763 Remote Similarity NPD3968 Approved
0.5763 Remote Similarity NPD2408 Discontinued
0.5755 Remote Similarity NPD5986 Approved
0.5755 Remote Similarity NPD5987 Approved
0.575 Remote Similarity NPD3353 Approved
0.5743 Remote Similarity NPD567 Approved
0.5743 Remote Similarity NPD566 Approved
0.5743 Remote Similarity NPD568 Approved
0.5743 Remote Similarity NPD8119 Discontinued
0.5734 Remote Similarity NPD3877 Approved
0.5732 Remote Similarity NPD5679 Clinical (unspecified phase)
0.5732 Remote Similarity NPD2847 Phase 2
0.5732 Remote Similarity NPD7557 Clinical (unspecified phase)
0.572 Remote Similarity NPD4960 Approved
0.572 Remote Similarity NPD4959 Approved
0.5714 Remote Similarity NPD3405 Phase 3
0.5714 Remote Similarity NPD4863 Approved
0.5708 Remote Similarity NPD3876 Approved
0.5702 Remote Similarity NPD2008 Discontinued
0.5701 Remote Similarity NPD717 Approved
0.5696 Remote Similarity NPD2880 Discontinued
0.5682 Remote Similarity NPD3041 Approved
0.5678 Remote Similarity NPD8410 Clinical (unspecified phase)
0.5678 Remote Similarity NPD3411 Phase 2
0.5678 Remote Similarity NPD3410 Approved
0.5672 Remote Similarity NPD4495 Phase 1
0.5665 Remote Similarity NPD5333 Clinical (unspecified phase)
0.5665 Remote Similarity NPD6837 Clinical (unspecified phase)
0.5647 Remote Similarity NPD5665 Clinical (unspecified phase)
0.5645 Remote Similarity NPD6165 Phase 2
0.5645 Remote Similarity NPD6164 Phase 2
0.5642 Remote Similarity NPD3333 Approved
0.5642 Remote Similarity NPD3332 Approved
0.5641 Remote Similarity NPD1807 Clinical (unspecified phase)
0.5633 Remote Similarity NPD460 Discontinued
0.563 Remote Similarity NPD6545 Clinical (unspecified phase)
0.5627 Remote Similarity NPD8484 Phase 2
0.5625 Remote Similarity NPD2411 Approved
0.5619 Remote Similarity NPD2009 Clinical (unspecified phase)
0.5612 Remote Similarity NPD4415 Approved
0.5608 Remote Similarity NPD7241 Phase 3
0.5608 Remote Similarity NPD7242 Phase 3
0.5603 Remote Similarity NPD3469 Phase 3
0.56 Remote Similarity NPD6092 Discontinued

Structure

External Identifiers

PubChem CID   54579937
ChEMBL   CHEMBL1269164
ZINC  

Physicochemical Properties

Molecular Weight:  534.11
ALogP:  -4.3513
MLogP:  2.89
XLogP:  -3.082
# Rotatable Bonds:  8
Polar Surface Area:  198.19
# H-Bond Aceptor:  9
# H-Bond Donor:  3
# Rings:  8
# Heavy Atoms:  37

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Similar NPs/Drugs