NPASS drugs

Drug Information

Drug ID:	NPD6084
Drug Name:	Cb-03-01
Molecular Formula:	C24H34O5
Canonical SMILES:	CCC(=O)O[C@@]1(CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)C(=O)CO
Standard InCHI:	InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17?,18?,19?,22-,23-,24-/m0/s1
Standard InCHIKey:	GPNHMOZDMYNCPO-UMYBXSPQSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6084

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.

Range	Similarity Score Range
0-0.1	137
0.1-0.2	742
0.2-0.3	3111
0.3-0.4	7748
0.4-0.5	8026
0.5-0.6	3902
0.6-0.7	4568
0.7-0.8	2376
0.8-0.85	246
0.85-0.9	31
0.9-0.95	3
0.95-1	0

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
High Similarity	0.9222	NPC310010
High Similarity	0.9222	NPC326627
High Similarity	0.9222	NPC305039
High Similarity	0.899	NPC44063
High Similarity	0.8925	NPC233118
High Similarity	0.8824	NPC43775
High Similarity	0.8817	NPC154101
High Similarity	0.8812	NPC2766
High Similarity	0.8804	NPC476733
High Similarity	0.8804	NPC215029
High Similarity	0.8788	NPC235889
High Similarity	0.8776	NPC22388
High Similarity	0.8737	NPC469599
High Similarity	0.87	NPC196528
High Similarity	0.87	NPC181265
High Similarity	0.8681	NPC195640
High Similarity	0.8667	NPC237712
High Similarity	0.8667	NPC144258
High Similarity	0.8627	NPC304495
High Similarity	0.8602	NPC474570
High Similarity	0.8602	NPC76879
High Similarity	0.8602	NPC477943
High Similarity	0.86	NPC137657
High Similarity	0.8587	NPC136948
High Similarity	0.8587	NPC96496
High Similarity	0.8586	NPC473928
High Similarity	0.8571	NPC323765
High Similarity	0.8558	NPC475524
High Similarity	0.8558	NPC100267
High Similarity	0.8557	NPC107243
High Similarity	0.8557	NPC18509
High Similarity	0.8557	NPC57416
High Similarity	0.8557	NPC475894
High Similarity	0.8511	NPC171441
Intermediate Similarity	0.8478	NPC327115
Intermediate Similarity	0.8462	NPC321187
Intermediate Similarity	0.8462	NPC82902
Intermediate Similarity	0.8462	NPC161423
Intermediate Similarity	0.8462	NPC227064
Intermediate Similarity	0.8462	NPC118860
Intermediate Similarity	0.8462	NPC231589
Intermediate Similarity	0.8462	NPC58841
Intermediate Similarity	0.8462	NPC214797
Intermediate Similarity	0.8462	NPC214043
Intermediate Similarity	0.8462	NPC329043
Intermediate Similarity	0.8462	NPC85774
Intermediate Similarity	0.8454	NPC49371
Intermediate Similarity	0.8447	NPC241927
Intermediate Similarity	0.8447	NPC258543
Intermediate Similarity	0.8444	NPC193347
Intermediate Similarity	0.8444	NPC320514
Intermediate Similarity	0.8438	NPC124207
Intermediate Similarity	0.8431	NPC475294
Intermediate Similarity	0.8404	NPC474704
Intermediate Similarity	0.8404	NPC1015
Intermediate Similarity	0.8404	NPC31985
Intermediate Similarity	0.8404	NPC54689
Intermediate Similarity	0.8404	NPC475921
Intermediate Similarity	0.8404	NPC262043
Intermediate Similarity	0.8404	NPC474245
Intermediate Similarity	0.84	NPC271266
Intermediate Similarity	0.84	NPC87351
Intermediate Similarity	0.84	NPC308351
Intermediate Similarity	0.8387	NPC90652
Intermediate Similarity	0.8387	NPC317590
Intermediate Similarity	0.8384	NPC167974
Intermediate Similarity	0.8384	NPC144956
Intermediate Similarity	0.8384	NPC474720
Intermediate Similarity	0.8381	NPC170487
Intermediate Similarity	0.8381	NPC221144
Intermediate Similarity	0.837	NPC474218
Intermediate Similarity	0.837	NPC469948
Intermediate Similarity	0.837	NPC29447
Intermediate Similarity	0.835	NPC472825
Intermediate Similarity	0.8333	NPC470375
Intermediate Similarity	0.8333	NPC147066
Intermediate Similarity	0.8333	NPC243866
Intermediate Similarity	0.8333	NPC152897
Intermediate Similarity	0.8333	NPC109414
Intermediate Similarity	0.8333	NPC66429
Intermediate Similarity	0.8333	NPC470376
Intermediate Similarity	0.8333	NPC477372
Intermediate Similarity	0.8318	NPC148458
Intermediate Similarity	0.8317	NPC311612
Intermediate Similarity	0.8316	NPC471896
Intermediate Similarity	0.8316	NPC320026
Intermediate Similarity	0.83	NPC477052
Intermediate Similarity	0.83	NPC474327
Intermediate Similarity	0.83	NPC477051
Intermediate Similarity	0.83	NPC99411
Intermediate Similarity	0.83	NPC477053
Intermediate Similarity	0.8298	NPC470417
Intermediate Similarity	0.8298	NPC294480
Intermediate Similarity	0.8298	NPC28227
Intermediate Similarity	0.8283	NPC197386
Intermediate Similarity	0.8283	NPC166745
Intermediate Similarity	0.8283	NPC235464
Intermediate Similarity	0.828	NPC31564
Intermediate Similarity	0.828	NPC155011
Intermediate Similarity	0.828	NPC469994
Intermediate Similarity	0.828	NPC145879
Intermediate Similarity	0.828	NPC51014
Intermediate Similarity	0.828	NPC474778
Intermediate Similarity	0.828	NPC474732
Intermediate Similarity	0.828	NPC474733
Intermediate Similarity	0.8265	NPC155676
Intermediate Similarity	0.8265	NPC322063
Intermediate Similarity	0.8265	NPC305483
Intermediate Similarity	0.8265	NPC328162
Intermediate Similarity	0.8265	NPC96859
Intermediate Similarity	0.8261	NPC473246
Intermediate Similarity	0.8252	NPC220974
Intermediate Similarity	0.8247	NPC196485
Intermediate Similarity	0.8247	NPC245972
Intermediate Similarity	0.8247	NPC174051
Intermediate Similarity	0.8247	NPC67831
Intermediate Similarity	0.8247	NPC111015
Intermediate Similarity	0.8241	NPC471854
Intermediate Similarity	0.8241	NPC239273
Intermediate Similarity	0.8235	NPC13385
Intermediate Similarity	0.8229	NPC168027
Intermediate Similarity	0.8229	NPC262870
Intermediate Similarity	0.8229	NPC185936
Intermediate Similarity	0.8229	NPC150383
Intermediate Similarity	0.8218	NPC477054
Intermediate Similarity	0.8218	NPC473163
Intermediate Similarity	0.8218	NPC308726
Intermediate Similarity	0.8218	NPC119601
Intermediate Similarity	0.8211	NPC2983
Intermediate Similarity	0.8208	NPC71348
Intermediate Similarity	0.8208	NPC280782
Intermediate Similarity	0.82	NPC218383
Intermediate Similarity	0.82	NPC83709
Intermediate Similarity	0.8191	NPC312215
Intermediate Similarity	0.8191	NPC134197
Intermediate Similarity	0.8191	NPC474684
Intermediate Similarity	0.8191	NPC58063
Intermediate Similarity	0.8191	NPC142361
Intermediate Similarity	0.8191	NPC475740
Intermediate Similarity	0.8191	NPC93778
Intermediate Similarity	0.8191	NPC167877
Intermediate Similarity	0.8182	NPC156546
Intermediate Similarity	0.8182	NPC43747
Intermediate Similarity	0.8182	NPC108078
Intermediate Similarity	0.8173	NPC94529
Intermediate Similarity	0.8172	NPC474680
Intermediate Similarity	0.8172	NPC470223
Intermediate Similarity	0.8165	NPC311554
Intermediate Similarity	0.8165	NPC257457
Intermediate Similarity	0.8163	NPC317586
Intermediate Similarity	0.8163	NPC279974
Intermediate Similarity	0.8163	NPC69548
Intermediate Similarity	0.8163	NPC470016
Intermediate Similarity	0.8163	NPC476174
Intermediate Similarity	0.8163	NPC171395
Intermediate Similarity	0.8163	NPC263347
Intermediate Similarity	0.8163	NPC184848
Intermediate Similarity	0.8163	NPC472932
Intermediate Similarity	0.8155	NPC470267
Intermediate Similarity	0.8155	NPC60681
Intermediate Similarity	0.8155	NPC257353
Intermediate Similarity	0.8152	NPC470015
Intermediate Similarity	0.8152	NPC477373
Intermediate Similarity	0.8152	NPC168188
Intermediate Similarity	0.8152	NPC477852
Intermediate Similarity	0.8148	NPC270958
Intermediate Similarity	0.8144	NPC25750
Intermediate Similarity	0.8144	NPC107674
Intermediate Similarity	0.8144	NPC141497
Intermediate Similarity	0.8144	NPC474807
Intermediate Similarity	0.8144	NPC170220
Intermediate Similarity	0.8144	NPC470224
Intermediate Similarity	0.8144	NPC206810
Intermediate Similarity	0.8137	NPC112009
Intermediate Similarity	0.8137	NPC236390
Intermediate Similarity	0.8137	NPC140723
Intermediate Similarity	0.8137	NPC111323
Intermediate Similarity	0.8132	NPC38350
Intermediate Similarity	0.8132	NPC327002
Intermediate Similarity	0.8132	NPC201912
Intermediate Similarity	0.8132	NPC278459
Intermediate Similarity	0.8131	NPC194100
Intermediate Similarity	0.8131	NPC202889
Intermediate Similarity	0.8125	NPC477149
Intermediate Similarity	0.8125	NPC477147
Intermediate Similarity	0.8125	NPC111585
Intermediate Similarity	0.8125	NPC129913
Intermediate Similarity	0.8125	NPC148414
Intermediate Similarity	0.8125	NPC175628
Intermediate Similarity	0.8119	NPC302537
Intermediate Similarity	0.8119	NPC163372
Intermediate Similarity	0.8111	NPC477371
Intermediate Similarity	0.8105	NPC472870
Intermediate Similarity	0.8105	NPC328313
Intermediate Similarity	0.8105	NPC183546
Intermediate Similarity	0.81	NPC119036
Intermediate Similarity	0.81	NPC477813
Intermediate Similarity	0.81	NPC477854
Intermediate Similarity	0.81	NPC147954
Intermediate Similarity	0.8085	NPC212843

Drug Structure

NPD6084 OpenBabel08211708292D 30 33 0 0 1 0 0 0 0 0999 V2000 -3.4223 0.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 -0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -3.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 -2.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 -1.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 -0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 -1.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2245 -1.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 -0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 -3.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 1.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3806 -2.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0693 -2.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -1.9501 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5352 -1.4621 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8454 -1.4626 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0006 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 -1.9497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8451 -0.4876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1282 2.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9451 -3.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7252 1.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -0.7678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 0.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 2.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 23 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 20 1 0 0 0 0 14 25 1 0 0 0 0 15 22 1 0 0 0 0 16 26 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 2 1 6 0 0 0 23 24 1 1 0 0 0 24 20 1 6 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	402.24
ALogP	0.1
MLogP	3.55
XLogP	2.991
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	80.67
RO5 Violation	0