NPASS drugs

Drug Information

Drug ID:	NPD5976
Drug Name:	F-15063
Molecular Formula:	C24H29NO2
Canonical SMILES:	CC1(C)Cc2c(O1)c(OCCNCc1cccc(c1)C1=CCCC1)ccc2
Standard InCHI:	InChI=1S/C24H29NO2/c1-24(2)16-21-11-6-12-22(23(21)27-24)26-14-13-25-17-18-7-5-10-20(15-18)19-8-3-4-9-19/h5-8,10-12,15,25H,3-4,9,13-14,16-17H2,1-2H3
Standard InCHIKey:	RAIDOKRWKAIHOH-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5976

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	198
0.1-0.2	1150
0.2-0.3	4159
0.3-0.4	8738
0.4-0.5	3635
0.5-0.6	8937
0.6-0.7	3656
0.7-0.8	415
0.8-0.85	2
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	0.8075	NPC124433
Intermediate Similarity	0.8075	NPC293871
Intermediate Similarity	0.7976	NPC267408
Intermediate Similarity	0.7826	NPC129603
Intermediate Similarity	0.7808	NPC172403
Intermediate Similarity	0.7764	NPC203784
Intermediate Similarity	0.7764	NPC126519
Intermediate Similarity	0.7764	NPC170503
Intermediate Similarity	0.7725	NPC6152
Intermediate Similarity	0.7718	NPC118419
Intermediate Similarity	0.7716	NPC315707
Intermediate Similarity	0.7716	NPC40389
Intermediate Similarity	0.7716	NPC148014
Intermediate Similarity	0.7716	NPC78359
Intermediate Similarity	0.7716	NPC65490
Intermediate Similarity	0.7708	NPC298486
Intermediate Similarity	0.7702	NPC244112
Intermediate Similarity	0.7697	NPC318591
Intermediate Similarity	0.7697	NPC231163
Intermediate Similarity	0.7688	NPC114124
Intermediate Similarity	0.7687	NPC98745
Intermediate Similarity	0.7667	NPC160692
Intermediate Similarity	0.7654	NPC37205
Intermediate Similarity	0.7654	NPC160931
Intermediate Similarity	0.7654	NPC323443
Intermediate Similarity	0.7654	NPC180756
Intermediate Similarity	0.7651	NPC86144
Intermediate Similarity	0.7651	NPC304659
Intermediate Similarity	0.764	NPC477564
Intermediate Similarity	0.764	NPC2295
Intermediate Similarity	0.761	NPC207824
Intermediate Similarity	0.761	NPC60538
Intermediate Similarity	0.7605	NPC204947
Intermediate Similarity	0.7595	NPC90844
Intermediate Similarity	0.7595	NPC95075
Intermediate Similarity	0.7595	NPC253883
Intermediate Similarity	0.7584	NPC262641
Intermediate Similarity	0.7582	NPC253429
Intermediate Similarity	0.7572	NPC476575
Intermediate Similarity	0.7566	NPC11147
Intermediate Similarity	0.7548	NPC323204
Intermediate Similarity	0.7544	NPC112575
Intermediate Similarity	0.753	NPC189470
Intermediate Similarity	0.7529	NPC66341
Intermediate Similarity	0.7529	NPC192135
Intermediate Similarity	0.7529	NPC477020
Intermediate Similarity	0.7517	NPC211992
Intermediate Similarity	0.7516	NPC76213
Intermediate Similarity	0.7516	NPC277669
Intermediate Similarity	0.7515	NPC26240
Intermediate Similarity	0.7515	NPC69712
Intermediate Similarity	0.7515	NPC477562
Intermediate Similarity	0.7515	NPC18402
Intermediate Similarity	0.7514	NPC32413
Intermediate Similarity	0.7514	NPC474506
Intermediate Similarity	0.75	NPC219162
Intermediate Similarity	0.75	NPC211296
Intermediate Similarity	0.75	NPC23219
Intermediate Similarity	0.75	NPC150879
Intermediate Similarity	0.75	NPC476572
Intermediate Similarity	0.7485	NPC99659
Intermediate Similarity	0.7485	NPC325871
Intermediate Similarity	0.7485	NPC477558
Intermediate Similarity	0.7485	NPC225774
Intermediate Similarity	0.7484	NPC314682
Intermediate Similarity	0.7471	NPC275132
Intermediate Similarity	0.7468	NPC193528
Intermediate Similarity	0.7457	NPC470879
Intermediate Similarity	0.7457	NPC243454
Intermediate Similarity	0.7457	NPC475479
Intermediate Similarity	0.7457	NPC258695
Intermediate Similarity	0.7451	NPC90083
Intermediate Similarity	0.7451	NPC170779
Intermediate Similarity	0.744	NPC81247
Intermediate Similarity	0.744	NPC35627
Intermediate Similarity	0.744	NPC476432
Intermediate Similarity	0.744	NPC24264
Intermediate Similarity	0.744	NPC219341
Intermediate Similarity	0.744	NPC476573
Intermediate Similarity	0.7436	NPC328750
Intermediate Similarity	0.7436	NPC213206
Intermediate Similarity	0.7436	NPC188163
Intermediate Similarity	0.7436	NPC474915
Intermediate Similarity	0.7434	NPC230219
Intermediate Similarity	0.7432	NPC141739
Intermediate Similarity	0.7432	NPC136112
Intermediate Similarity	0.7429	NPC135772
Intermediate Similarity	0.7425	NPC475393
Intermediate Similarity	0.7421	NPC473934
Intermediate Similarity	0.7416	NPC475754
Intermediate Similarity	0.7414	NPC476574
Intermediate Similarity	0.7414	NPC477561
Intermediate Similarity	0.7414	NPC239584
Intermediate Similarity	0.7414	NPC312918
Intermediate Similarity	0.7414	NPC155442
Intermediate Similarity	0.7413	NPC120075
Intermediate Similarity	0.7407	NPC81733
Intermediate Similarity	0.7407	NPC326316
Intermediate Similarity	0.7396	NPC284842
Intermediate Similarity	0.7396	NPC210918
Intermediate Similarity	0.7396	NPC247389
Intermediate Similarity	0.7386	NPC26394
Intermediate Similarity	0.7381	NPC39103
Intermediate Similarity	0.7381	NPC167546
Intermediate Similarity	0.7381	NPC169743
Intermediate Similarity	0.7381	NPC16805
Intermediate Similarity	0.7381	NPC302527
Intermediate Similarity	0.7381	NPC2770
Intermediate Similarity	0.7378	NPC76079
Intermediate Similarity	0.7375	NPC210437
Intermediate Similarity	0.7375	NPC476144
Intermediate Similarity	0.7375	NPC144863
Intermediate Similarity	0.7375	NPC476151
Intermediate Similarity	0.7375	NPC16107
Intermediate Similarity	0.7375	NPC106295
Intermediate Similarity	0.7375	NPC51957
Intermediate Similarity	0.7374	NPC117717
Intermediate Similarity	0.7365	NPC105513
Intermediate Similarity	0.7365	NPC60186
Intermediate Similarity	0.7362	NPC26601
Intermediate Similarity	0.7362	NPC203424
Intermediate Similarity	0.7362	NPC206372
Intermediate Similarity	0.736	NPC281581
Intermediate Similarity	0.7358	NPC145304
Intermediate Similarity	0.7358	NPC110337
Intermediate Similarity	0.7356	NPC220961
Intermediate Similarity	0.7356	NPC126284
Intermediate Similarity	0.7356	NPC474507
Intermediate Similarity	0.7355	NPC78047
Intermediate Similarity	0.7351	NPC160193
Intermediate Similarity	0.7349	NPC477080
Intermediate Similarity	0.7349	NPC7393
Intermediate Similarity	0.7346	NPC13397
Intermediate Similarity	0.7341	NPC173416
Intermediate Similarity	0.7341	NPC476577
Intermediate Similarity	0.7341	NPC148709
Intermediate Similarity	0.7338	NPC49603
Intermediate Similarity	0.7338	NPC187616
Intermediate Similarity	0.7338	NPC193026
Intermediate Similarity	0.7337	NPC124657
Intermediate Similarity	0.733	NPC156576
Intermediate Similarity	0.7329	NPC475959
Intermediate Similarity	0.7329	NPC130941
Intermediate Similarity	0.7329	NPC7467
Intermediate Similarity	0.7326	NPC2314
Intermediate Similarity	0.7321	NPC233650
Intermediate Similarity	0.731	NPC152212
Intermediate Similarity	0.7308	NPC299583
Intermediate Similarity	0.7305	NPC160298
Intermediate Similarity	0.7305	NPC232924
Intermediate Similarity	0.7305	NPC477559
Intermediate Similarity	0.7305	NPC266753
Intermediate Similarity	0.7305	NPC306902
Intermediate Similarity	0.7303	NPC237579
Intermediate Similarity	0.7297	NPC217277
Intermediate Similarity	0.7297	NPC328267
Intermediate Similarity	0.7284	NPC477565
Intermediate Similarity	0.7284	NPC92541
Intermediate Similarity	0.7284	NPC103379
Intermediate Similarity	0.7279	NPC126935
Intermediate Similarity	0.7279	NPC57268
Intermediate Similarity	0.7279	NPC216929
Intermediate Similarity	0.7279	NPC172676
Intermediate Similarity	0.7279	NPC312713
Intermediate Similarity	0.7279	NPC65933
Intermediate Similarity	0.7278	NPC247972
Intermediate Similarity	0.7278	NPC134858
Intermediate Similarity	0.7273	NPC187022
Intermediate Similarity	0.7273	NPC80129
Intermediate Similarity	0.7273	NPC138487
Intermediate Similarity	0.7273	NPC248642
Intermediate Similarity	0.7273	NPC41178
Intermediate Similarity	0.7273	NPC216459
Intermediate Similarity	0.7267	NPC277857
Intermediate Similarity	0.7267	NPC115144
Intermediate Similarity	0.7256	NPC275027
Intermediate Similarity	0.7251	NPC83198
Intermediate Similarity	0.7251	NPC204908
Intermediate Similarity	0.725	NPC130926
Intermediate Similarity	0.725	NPC185838
Intermediate Similarity	0.7248	NPC34902
Intermediate Similarity	0.7248	NPC121783
Intermediate Similarity	0.7248	NPC18449
Intermediate Similarity	0.7247	NPC57036
Intermediate Similarity	0.7246	NPC59028
Intermediate Similarity	0.7246	NPC92191
Intermediate Similarity	0.7244	NPC177160
Intermediate Similarity	0.7244	NPC156502
Intermediate Similarity	0.7244	NPC10737
Intermediate Similarity	0.7244	NPC209985
Intermediate Similarity	0.7244	NPC54743
Intermediate Similarity	0.7244	NPC263367
Intermediate Similarity	0.7244	NPC477939
Intermediate Similarity	0.7244	NPC29799
Intermediate Similarity	0.7238	NPC256124
Intermediate Similarity	0.7233	NPC476567
Intermediate Similarity	0.7233	NPC128019
Intermediate Similarity	0.7233	NPC136860
Intermediate Similarity	0.7229	NPC477133
Intermediate Similarity	0.7229	NPC146288

Drug Structure

NPD5976 OpenBabel08211708292D 28 31 0 0 0 0 0 0 0 0999 V2000 1.2949 0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1401 1.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3278 -1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8278 -2.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -4.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 -4.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3496 -1.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 -3.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 -4.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 -3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 -3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -1.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 -1.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 18 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 19 20 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013949
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	363.22
ALogP	0.5237
MLogP	3.77
XLogP	6.641
HDA	1
HBD	1
Rotatable Bonds	9
TPSA	30.49
RO5 Violation	1