NPASS drugs

Drug Information

Drug ID:	NPD5975
Drug Name:
Molecular Formula:	C24H29NO2
Canonical SMILES:	Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(=O)O)C(C)(C)CCC2(C)C
Standard InCHI:	InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
Standard InCHIKey:	SLXTWXQUEZSSTJ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5975

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	273
0.1-0.2	1272
0.2-0.3	5813
0.3-0.4	10925
0.4-0.5	9174
0.5-0.6	1868
0.6-0.7	1273
0.7-0.8	278
0.8-0.85	14
0.85-0.9	0
0.9-0.95	0
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
Intermediate Similarity	0.8207	NPC207851
Intermediate Similarity	0.8187	NPC164340
Intermediate Similarity	0.8073	NPC474916
Intermediate Similarity	0.8049	NPC250807
Intermediate Similarity	0.8049	NPC57797
Intermediate Similarity	0.8045	NPC41717
Intermediate Similarity	0.8032	NPC44354
Intermediate Similarity	0.8022	NPC139763
Intermediate Similarity	0.8019	NPC477787
Intermediate Similarity	0.8019	NPC328186
Intermediate Similarity	0.8019	NPC228377
Intermediate Similarity	0.8019	NPC122968
Intermediate Similarity	0.8011	NPC249614
Intermediate Similarity	0.801	NPC473850
Intermediate Similarity	0.7933	NPC146824
Intermediate Similarity	0.7913	NPC477788
Intermediate Similarity	0.7912	NPC273532
Intermediate Similarity	0.7907	NPC167400
Intermediate Similarity	0.7905	NPC316841
Intermediate Similarity	0.7905	NPC292416
Intermediate Similarity	0.7905	NPC473689
Intermediate Similarity	0.7901	NPC70949
Intermediate Similarity	0.7895	NPC83111
Intermediate Similarity	0.7895	NPC475362
Intermediate Similarity	0.7882	NPC477909
Intermediate Similarity	0.7882	NPC477907
Intermediate Similarity	0.7882	NPC42678
Intermediate Similarity	0.7874	NPC76565
Intermediate Similarity	0.7867	NPC244839
Intermediate Similarity	0.7867	NPC320324
Intermediate Similarity	0.7867	NPC319880
Intermediate Similarity	0.7854	NPC216428
Intermediate Similarity	0.7847	NPC475600
Intermediate Similarity	0.7847	NPC476110
Intermediate Similarity	0.7847	NPC87152
Intermediate Similarity	0.7847	NPC475631
Intermediate Similarity	0.7837	NPC475137
Intermediate Similarity	0.7837	NPC475498
Intermediate Similarity	0.7835	NPC90229
Intermediate Similarity	0.783	NPC237702
Intermediate Similarity	0.7817	NPC57398
Intermediate Similarity	0.7811	NPC309845
Intermediate Similarity	0.781	NPC471190
Intermediate Similarity	0.781	NPC471977
Intermediate Similarity	0.781	NPC470486
Intermediate Similarity	0.781	NPC475644
Intermediate Similarity	0.7805	NPC62367
Intermediate Similarity	0.78	NPC63041
Intermediate Similarity	0.7793	NPC475406
Intermediate Similarity	0.7789	NPC278434
Intermediate Similarity	0.7789	NPC206186
Intermediate Similarity	0.7767	NPC301368
Intermediate Similarity	0.7767	NPC84815
Intermediate Similarity	0.7761	NPC472550
Intermediate Similarity	0.7761	NPC304179
Intermediate Similarity	0.7761	NPC48042
Intermediate Similarity	0.7757	NPC327904
Intermediate Similarity	0.7757	NPC38959
Intermediate Similarity	0.7756	NPC471016
Intermediate Similarity	0.7739	NPC289086
Intermediate Similarity	0.7736	NPC475303
Intermediate Similarity	0.7736	NPC475596
Intermediate Similarity	0.7732	NPC146724
Intermediate Similarity	0.7714	NPC473506
Intermediate Similarity	0.7707	NPC470306
Intermediate Similarity	0.77	NPC30456
Intermediate Similarity	0.7692	NPC477912
Intermediate Similarity	0.7684	NPC282103
Intermediate Similarity	0.7678	NPC285411
Intermediate Similarity	0.7678	NPC14116
Intermediate Similarity	0.7676	NPC477976
Intermediate Similarity	0.7676	NPC191310
Intermediate Similarity	0.7672	NPC243058
Intermediate Similarity	0.767	NPC6981
Intermediate Similarity	0.767	NPC475408
Intermediate Similarity	0.767	NPC471014
Intermediate Similarity	0.7665	NPC123395
Intermediate Similarity	0.766	NPC471997
Intermediate Similarity	0.7659	NPC4421
Intermediate Similarity	0.7656	NPC127720
Intermediate Similarity	0.7656	NPC127026
Intermediate Similarity	0.765	NPC253482
Intermediate Similarity	0.7647	NPC472553
Intermediate Similarity	0.7644	NPC159630
Intermediate Similarity	0.7644	NPC230085
Intermediate Similarity	0.7642	NPC134384
Intermediate Similarity	0.7642	NPC311196
Intermediate Similarity	0.7641	NPC135950
Intermediate Similarity	0.7633	NPC294579
Intermediate Similarity	0.7633	NPC144779
Intermediate Similarity	0.7628	NPC327769
Intermediate Similarity	0.7626	NPC470279
Intermediate Similarity	0.7619	NPC471980
Intermediate Similarity	0.7598	NPC263455
Intermediate Similarity	0.7594	NPC84347
Intermediate Similarity	0.759	NPC103230
Intermediate Similarity	0.7585	NPC477908
Intermediate Similarity	0.7585	NPC206343
Intermediate Similarity	0.7583	NPC477902
Intermediate Similarity	0.7583	NPC328154
Intermediate Similarity	0.7576	NPC103361
Intermediate Similarity	0.7573	NPC319128
Intermediate Similarity	0.7573	NPC228331
Intermediate Similarity	0.7565	NPC183805
Intermediate Similarity	0.7562	NPC314648
Intermediate Similarity	0.7561	NPC476467
Intermediate Similarity	0.7552	NPC90415
Intermediate Similarity	0.7551	NPC202812
Intermediate Similarity	0.755	NPC328318
Intermediate Similarity	0.755	NPC328596
Intermediate Similarity	0.7548	NPC212768
Intermediate Similarity	0.7548	NPC75600
Intermediate Similarity	0.7548	NPC473089
Intermediate Similarity	0.7548	NPC158020
Intermediate Similarity	0.7548	NPC473115
Intermediate Similarity	0.7548	NPC6576
Intermediate Similarity	0.7547	NPC148860
Intermediate Similarity	0.7546	NPC35208
Intermediate Similarity	0.7546	NPC170751
Intermediate Similarity	0.7546	NPC475426
Intermediate Similarity	0.7545	NPC475648
Intermediate Similarity	0.7542	NPC107287
Intermediate Similarity	0.7542	NPC312860
Intermediate Similarity	0.7539	NPC203635
Intermediate Similarity	0.7536	NPC477910
Intermediate Similarity	0.7536	NPC229893
Intermediate Similarity	0.7514	NPC112741
Intermediate Similarity	0.7513	NPC109922
Intermediate Similarity	0.7513	NPC248462
Intermediate Similarity	0.7512	NPC211920
Intermediate Similarity	0.7512	NPC124029
Intermediate Similarity	0.7512	NPC472555
Intermediate Similarity	0.7488	NPC264674
Intermediate Similarity	0.7487	NPC114974
Intermediate Similarity	0.7487	NPC138370
Intermediate Similarity	0.7473	NPC113812
Intermediate Similarity	0.7463	NPC470020
Intermediate Similarity	0.746	NPC219848
Intermediate Similarity	0.7459	NPC98187
Intermediate Similarity	0.7449	NPC56170
Intermediate Similarity	0.7446	NPC265100
Intermediate Similarity	0.7442	NPC116622
Intermediate Similarity	0.7441	NPC477903
Intermediate Similarity	0.744	NPC317752
Intermediate Similarity	0.7438	NPC313345
Intermediate Similarity	0.7438	NPC314855
Intermediate Similarity	0.7438	NPC317373
Intermediate Similarity	0.7438	NPC313796
Intermediate Similarity	0.7438	NPC315638
Intermediate Similarity	0.743	NPC475601
Intermediate Similarity	0.7421	NPC213468
Intermediate Similarity	0.7421	NPC256268
Intermediate Similarity	0.7415	NPC472752
Intermediate Similarity	0.7413	NPC471944
Intermediate Similarity	0.7411	NPC45850
Intermediate Similarity	0.7407	NPC150698
Intermediate Similarity	0.7407	NPC96801
Intermediate Similarity	0.7406	NPC477911
Intermediate Similarity	0.7402	NPC315545
Intermediate Similarity	0.7402	NPC314297
Intermediate Similarity	0.7396	NPC159125
Intermediate Similarity	0.7393	NPC477901
Intermediate Similarity	0.7391	NPC280473
Intermediate Similarity	0.7391	NPC323551
Intermediate Similarity	0.7391	NPC318299
Intermediate Similarity	0.7389	NPC327592
Intermediate Similarity	0.7368	NPC111275
Intermediate Similarity	0.736	NPC302159
Intermediate Similarity	0.7356	NPC51008
Intermediate Similarity	0.7356	NPC41724
Intermediate Similarity	0.7354	NPC303225
Intermediate Similarity	0.7343	NPC82370
Intermediate Similarity	0.7337	NPC322644
Intermediate Similarity	0.7336	NPC477900
Intermediate Similarity	0.7336	NPC477899
Intermediate Similarity	0.7327	NPC477906
Intermediate Similarity	0.7324	NPC235364
Intermediate Similarity	0.7317	NPC475835
Intermediate Similarity	0.7299	NPC114310
Intermediate Similarity	0.7295	NPC314834
Intermediate Similarity	0.7294	NPC469748
Intermediate Similarity	0.7293	NPC70406
Intermediate Similarity	0.7283	NPC80681
Intermediate Similarity	0.7268	NPC309498
Intermediate Similarity	0.7268	NPC285923
Intermediate Similarity	0.7259	NPC469489
Intermediate Similarity	0.7259	NPC154339
Intermediate Similarity	0.7256	NPC26881
Intermediate Similarity	0.7249	NPC53255
Intermediate Similarity	0.7249	NPC85879
Intermediate Similarity	0.7238	NPC237740
Intermediate Similarity	0.7236	NPC267343
Intermediate Similarity	0.7233	NPC193238
Intermediate Similarity	0.7225	NPC292517
Intermediate Similarity	0.7225	NPC111732
Intermediate Similarity	0.7225	NPC476419
Intermediate Similarity	0.7217	NPC187494
Intermediate Similarity	0.7217	NPC13603
Intermediate Similarity	0.7198	NPC470190
Intermediate Similarity	0.7194	NPC160381

Drug Structure

NPD5975 OpenBabel08211708292D 28 31 0 0 0 0 0 0 0 0999 V2000 -0.0000 3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 4.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 4.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 1.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 1.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6779 0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 1.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 3.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6779 3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6779 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 3.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6779 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 3.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 1.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -1.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 -1.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 24 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000277
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3922
ChEBI
CAS Number

Drug Properties

Molecular Weight	363.22
ALogP	2.1104
MLogP	3.77
XLogP	8.746
HDA	3
HBD	1
Rotatable Bonds	9
TPSA	50.19
RO5 Violation	1