NPASS drugs

Drug Information

Drug ID:	NPD5695
Drug Name:	Anecortave Acetate
Molecular Formula:	C23H30O5
Canonical SMILES:	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	InChI=1S/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h7,12,17,19,27H,4-6,8-11,13H2,1-3H3/t17-,19+,21+,22+,23+/m1/s1
Standard InCHIKey:	YUWPMEXLKGOSBF-GACAOOTBSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5695

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	135
0.1-0.2	740
0.2-0.3	3257
0.3-0.4	8530
0.4-0.5	7493
0.5-0.6	4022
0.6-0.7	4717
0.7-0.8	1827
0.8-0.85	159
0.85-0.9	7
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	0.9	NPC305039
High Similarity	0.9	NPC310010
High Similarity	0.9	NPC326627
High Similarity	0.8788	NPC44063
High Similarity	0.871	NPC233118
High Similarity	0.8652	NPC144258
High Similarity	0.8614	NPC304495
High Similarity	0.8614	NPC2766
High Similarity	0.8571	NPC22388
High Similarity	0.8556	NPC323765
Intermediate Similarity	0.8469	NPC99411
Intermediate Similarity	0.8462	NPC195640
Intermediate Similarity	0.8447	NPC43775
Intermediate Similarity	0.8444	NPC237712
Intermediate Similarity	0.8427	NPC193347
Intermediate Similarity	0.8404	NPC150383
Intermediate Similarity	0.8404	NPC154101
Intermediate Similarity	0.84	NPC235889
Intermediate Similarity	0.8387	NPC215029
Intermediate Similarity	0.8387	NPC474570
Intermediate Similarity	0.8387	NPC54689
Intermediate Similarity	0.8387	NPC476733
Intermediate Similarity	0.837	NPC136948
Intermediate Similarity	0.8367	NPC474720
Intermediate Similarity	0.8365	NPC221144
Intermediate Similarity	0.8351	NPC18509
Intermediate Similarity	0.8333	NPC171395
Intermediate Similarity	0.8333	NPC469599
Intermediate Similarity	0.8333	NPC168188
Intermediate Similarity	0.8333	NPC470015
Intermediate Similarity	0.8317	NPC196528
Intermediate Similarity	0.8317	NPC181265
Intermediate Similarity	0.8316	NPC243866
Intermediate Similarity	0.8316	NPC109414
Intermediate Similarity	0.8316	NPC152897
Intermediate Similarity	0.8316	NPC66429
Intermediate Similarity	0.8315	NPC38350
Intermediate Similarity	0.8315	NPC201912
Intermediate Similarity	0.8315	NPC477372
Intermediate Similarity	0.8298	NPC111585
Intermediate Similarity	0.8298	NPC175628
Intermediate Similarity	0.8298	NPC148414
Intermediate Similarity	0.8298	NPC129913
Intermediate Similarity	0.828	NPC294480
Intermediate Similarity	0.8265	NPC235464
Intermediate Similarity	0.8265	NPC166745
Intermediate Similarity	0.8265	NPC197386
Intermediate Similarity	0.8261	NPC327115
Intermediate Similarity	0.8247	NPC328162
Intermediate Similarity	0.8247	NPC155676
Intermediate Similarity	0.8247	NPC305483
Intermediate Similarity	0.8247	NPC42042
Intermediate Similarity	0.8247	NPC96859
Intermediate Similarity	0.8242	NPC161423
Intermediate Similarity	0.8242	NPC58841
Intermediate Similarity	0.8242	NPC227064
Intermediate Similarity	0.8242	NPC321187
Intermediate Similarity	0.8242	NPC329043
Intermediate Similarity	0.8242	NPC473246
Intermediate Similarity	0.8229	NPC124207
Intermediate Similarity	0.8222	NPC260956
Intermediate Similarity	0.8222	NPC320514
Intermediate Similarity	0.8222	NPC327969
Intermediate Similarity	0.8222	NPC321289
Intermediate Similarity	0.8218	NPC13385
Intermediate Similarity	0.8218	NPC137657
Intermediate Similarity	0.8211	NPC26888
Intermediate Similarity	0.8211	NPC204341
Intermediate Similarity	0.82	NPC271266
Intermediate Similarity	0.82	NPC473928
Intermediate Similarity	0.82	NPC119601
Intermediate Similarity	0.82	NPC308726
Intermediate Similarity	0.82	NPC308351
Intermediate Similarity	0.8191	NPC76879
Intermediate Similarity	0.8191	NPC474889
Intermediate Similarity	0.8191	NPC262043
Intermediate Similarity	0.8191	NPC477943
Intermediate Similarity	0.819	NPC475524
Intermediate Similarity	0.819	NPC100267
Intermediate Similarity	0.8182	NPC144956
Intermediate Similarity	0.8172	NPC167877
Intermediate Similarity	0.8172	NPC312215
Intermediate Similarity	0.8172	NPC96496
Intermediate Similarity	0.8163	NPC475894
Intermediate Similarity	0.8163	NPC107243
Intermediate Similarity	0.8163	NPC57416
Intermediate Similarity	0.8163	NPC43747
Intermediate Similarity	0.8155	NPC472825
Intermediate Similarity	0.8152	NPC263997
Intermediate Similarity	0.8152	NPC311702
Intermediate Similarity	0.8152	NPC474680
Intermediate Similarity	0.8152	NPC8518
Intermediate Similarity	0.8152	NPC94531
Intermediate Similarity	0.8152	NPC132228
Intermediate Similarity	0.8152	NPC123319
Intermediate Similarity	0.8152	NPC29447
Intermediate Similarity	0.8144	NPC317586
Intermediate Similarity	0.8144	NPC263347
Intermediate Similarity	0.8144	NPC472932
Intermediate Similarity	0.8144	NPC69548
Intermediate Similarity	0.8144	NPC470016
Intermediate Similarity	0.8144	NPC184848
Intermediate Similarity	0.8132	NPC69279
Intermediate Similarity	0.8132	NPC477373
Intermediate Similarity	0.8132	NPC477852
Intermediate Similarity	0.8132	NPC83569
Intermediate Similarity	0.8125	NPC25750
Intermediate Similarity	0.8125	NPC206810
Intermediate Similarity	0.8119	NPC236390
Intermediate Similarity	0.8119	NPC111323
Intermediate Similarity	0.8113	NPC194100
Intermediate Similarity	0.8111	NPC147066
Intermediate Similarity	0.8111	NPC327002
Intermediate Similarity	0.8105	NPC471896
Intermediate Similarity	0.8105	NPC477149
Intermediate Similarity	0.8105	NPC171441
Intermediate Similarity	0.8105	NPC477147
Intermediate Similarity	0.81	NPC302537
Intermediate Similarity	0.81	NPC124211
Intermediate Similarity	0.81	NPC163372
Intermediate Similarity	0.8095	NPC231589
Intermediate Similarity	0.8095	NPC118860
Intermediate Similarity	0.8095	NPC207689
Intermediate Similarity	0.8095	NPC214797
Intermediate Similarity	0.809	NPC477371
Intermediate Similarity	0.8085	NPC28227
Intermediate Similarity	0.8085	NPC183546
Intermediate Similarity	0.8081	NPC477813
Intermediate Similarity	0.8081	NPC147954
Intermediate Similarity	0.8077	NPC241927
Intermediate Similarity	0.8077	NPC258543
Intermediate Similarity	0.8065	NPC212843
Intermediate Similarity	0.8061	NPC456
Intermediate Similarity	0.8061	NPC49371
Intermediate Similarity	0.8061	NPC125622
Intermediate Similarity	0.8061	NPC322063
Intermediate Similarity	0.8061	NPC328371
Intermediate Similarity	0.8061	NPC472941
Intermediate Similarity	0.8058	NPC220974
Intermediate Similarity	0.8058	NPC475294
Intermediate Similarity	0.8043	NPC320801
Intermediate Similarity	0.8043	NPC214043
Intermediate Similarity	0.8043	NPC85774
Intermediate Similarity	0.8043	NPC82902
Intermediate Similarity	0.8041	NPC184870
Intermediate Similarity	0.8041	NPC166906
Intermediate Similarity	0.8022	NPC133391
Intermediate Similarity	0.8022	NPC103486
Intermediate Similarity	0.8021	NPC168027
Intermediate Similarity	0.8021	NPC23434
Intermediate Similarity	0.8021	NPC185936
Intermediate Similarity	0.8021	NPC297265
Intermediate Similarity	0.802	NPC204450
Intermediate Similarity	0.802	NPC53222
Intermediate Similarity	0.802	NPC195290
Intermediate Similarity	0.802	NPC87351
Intermediate Similarity	0.8019	NPC191620
Intermediate Similarity	0.8019	NPC170487
Intermediate Similarity	0.8	NPC472972
Intermediate Similarity	0.8	NPC474704
Intermediate Similarity	0.8	NPC327431
Intermediate Similarity	0.8	NPC31985
Intermediate Similarity	0.8	NPC475921
Intermediate Similarity	0.8	NPC167974
Intermediate Similarity	0.8	NPC474245
Intermediate Similarity	0.8	NPC155479
Intermediate Similarity	0.8	NPC214387
Intermediate Similarity	0.8	NPC5509
Intermediate Similarity	0.8	NPC1015
Intermediate Similarity	0.798	NPC18319
Intermediate Similarity	0.798	NPC69385
Intermediate Similarity	0.7979	NPC233836
Intermediate Similarity	0.7979	NPC317590
Intermediate Similarity	0.7979	NPC159046
Intermediate Similarity	0.7979	NPC136548
Intermediate Similarity	0.7979	NPC187376
Intermediate Similarity	0.7979	NPC90652
Intermediate Similarity	0.7978	NPC321514
Intermediate Similarity	0.7978	NPC74410
Intermediate Similarity	0.7963	NPC148458
Intermediate Similarity	0.7961	NPC470267
Intermediate Similarity	0.7961	NPC472935
Intermediate Similarity	0.7959	NPC162001
Intermediate Similarity	0.7959	NPC174948
Intermediate Similarity	0.7959	NPC173875
Intermediate Similarity	0.7959	NPC295347
Intermediate Similarity	0.7959	NPC241156
Intermediate Similarity	0.7959	NPC222845
Intermediate Similarity	0.7959	NPC318282
Intermediate Similarity	0.7959	NPC469995
Intermediate Similarity	0.7959	NPC45324
Intermediate Similarity	0.7957	NPC11711
Intermediate Similarity	0.7957	NPC470223
Intermediate Similarity	0.7957	NPC6185
Intermediate Similarity	0.7957	NPC474218
Intermediate Similarity	0.7957	NPC469948
Intermediate Similarity	0.7957	NPC473038
Intermediate Similarity	0.7957	NPC241512
Intermediate Similarity	0.7955	NPC180886
Intermediate Similarity	0.7941	NPC311612

Drug Structure

NPD5695 OpenBabel08211708292D 29 32 0 0 1 0 0 0 0 0999 V2000 2.7774 1.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3773 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -3.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 -2.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0650 -1.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 -0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2212 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2217 -3.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9254 1.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3779 -2.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0652 -2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -1.9486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5332 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 -1.4614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 -1.9481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8444 -0.4872 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 2.2552 3.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9403 -3.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 0.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 2.2280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 18 2 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 20 1 0 0 0 0 13 28 1 0 0 0 0 14 24 2 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 16 25 2 0 0 0 0 17 5 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 6 0 0 0 20 26 2 0 0 0 0 21 2 1 6 0 0 0 22 23 1 1 0 0 0 23 20 1 6 0 0 0 23 27 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001324
DrugBank	DB05288
ChEMBL	CHEMBL2106613
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	111332
ChEBI	31215
CAS Number

Drug Properties

Molecular Weight	386.21
ALogP	0.6053
MLogP	3.44
XLogP	2.286
HDA	5
HBD	1
Rotatable Bonds	8
TPSA	80.67
RO5 Violation	0