NPASS drugs

Drug Information

Drug ID:	NPD7477
Drug Name:	FR-129169
Molecular Formula:	C30H37NO2
Canonical SMILES:	CCCCCCCCOc1ccccc1CC(=NC(c1ccccc1)Cc1ccccc1)O
Standard InCHI:	InChI=1S/C30H37NO2/c1-2-3-4-5-6-15-22-33-29-21-14-13-20-27(29)24-30(32)31-28(26-18-11-8-12-19-26)23-25-16-9-7-10-17-25/h7-14,16-21,28H,2-6,15,22-24H2,1H3,(H,31,32)
Standard InCHIKey:	XUCJTVYTRXSOJC-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7477

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	115
0.1-0.2	885
0.2-0.3	2984
0.3-0.4	9430
0.4-0.5	3261
0.5-0.6	9089
0.6-0.7	4779
0.7-0.8	333
0.8-0.85	12
0.85-0.9	2
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
High Similarity	0.8672	NPC471314
High Similarity	0.8672	NPC471315
Intermediate Similarity	0.8438	NPC53596
Intermediate Similarity	0.8438	NPC160120
Intermediate Similarity	0.8438	NPC263835
Intermediate Similarity	0.8438	NPC471308
Intermediate Similarity	0.8438	NPC289330
Intermediate Similarity	0.8438	NPC17388
Intermediate Similarity	0.8239	NPC247298
Intermediate Similarity	0.8217	NPC43275
Intermediate Similarity	0.8125	NPC245974
Intermediate Similarity	0.8085	NPC83289
Intermediate Similarity	0.8085	NPC189724
Intermediate Similarity	0.8085	NPC212850
Intermediate Similarity	0.7985	NPC95733
Intermediate Similarity	0.7985	NPC62101
Intermediate Similarity	0.7971	NPC471953
Intermediate Similarity	0.7939	NPC256369
Intermediate Similarity	0.7926	NPC29477
Intermediate Similarity	0.791	NPC211218
Intermediate Similarity	0.7842	NPC470392
Intermediate Similarity	0.7817	NPC471316
Intermediate Similarity	0.7748	NPC56635
Intermediate Similarity	0.766	NPC6854
Intermediate Similarity	0.766	NPC285078
Intermediate Similarity	0.766	NPC313737
Intermediate Similarity	0.7651	NPC470935
Intermediate Similarity	0.7651	NPC471032
Intermediate Similarity	0.7643	NPC114102
Intermediate Similarity	0.7634	NPC303370
Intermediate Similarity	0.7619	NPC326801
Intermediate Similarity	0.7615	NPC26524
Intermediate Similarity	0.7612	NPC321133
Intermediate Similarity	0.7609	NPC301713
Intermediate Similarity	0.7606	NPC218530
Intermediate Similarity	0.7597	NPC166837
Intermediate Similarity	0.7589	NPC93882
Intermediate Similarity	0.7589	NPC130595
Intermediate Similarity	0.7589	NPC274732
Intermediate Similarity	0.7586	NPC477838
Intermediate Similarity	0.7586	NPC477837
Intermediate Similarity	0.7576	NPC82963
Intermediate Similarity	0.7568	NPC313414
Intermediate Similarity	0.7566	NPC275027
Intermediate Similarity	0.7554	NPC251571
Intermediate Similarity	0.7532	NPC90984
Intermediate Similarity	0.7519	NPC311737
Intermediate Similarity	0.7519	NPC38458
Intermediate Similarity	0.7519	NPC474149
Intermediate Similarity	0.7518	NPC255253
Intermediate Similarity	0.7517	NPC132771
Intermediate Similarity	0.75	NPC155838
Intermediate Similarity	0.7484	NPC195766
Intermediate Similarity	0.7484	NPC206736
Intermediate Similarity	0.7483	NPC222039
Intermediate Similarity	0.7483	NPC100478
Intermediate Similarity	0.7467	NPC115144
Intermediate Similarity	0.7467	NPC277857
Intermediate Similarity	0.7465	NPC214869
Intermediate Similarity	0.745	NPC5462
Intermediate Similarity	0.7447	NPC52029
Intermediate Similarity	0.7447	NPC195749
Intermediate Similarity	0.7447	NPC35961
Intermediate Similarity	0.7445	NPC188997
Intermediate Similarity	0.7442	NPC258056
Intermediate Similarity	0.7434	NPC47672
Intermediate Similarity	0.7432	NPC178466
Intermediate Similarity	0.7432	NPC63628
Intermediate Similarity	0.7403	NPC207675
Intermediate Similarity	0.7403	NPC233926
Intermediate Similarity	0.7403	NPC212699
Intermediate Similarity	0.7402	NPC470393
Intermediate Similarity	0.7394	NPC255550
Intermediate Similarity	0.7394	NPC308885
Intermediate Similarity	0.7391	NPC261992
Intermediate Similarity	0.7388	NPC323948
Intermediate Similarity	0.7386	NPC52475
Intermediate Similarity	0.7368	NPC317254
Intermediate Similarity	0.7368	NPC258222
Intermediate Similarity	0.7368	NPC139699
Intermediate Similarity	0.7368	NPC114659
Intermediate Similarity	0.7364	NPC96224
Intermediate Similarity	0.7364	NPC24101
Intermediate Similarity	0.7358	NPC470936
Intermediate Similarity	0.7355	NPC87363
Intermediate Similarity	0.7353	NPC41801
Intermediate Similarity	0.7351	NPC476151
Intermediate Similarity	0.7344	NPC113457
Intermediate Similarity	0.7344	NPC231705
Intermediate Similarity	0.7343	NPC97870
Intermediate Similarity	0.7343	NPC472590
Intermediate Similarity	0.7343	NPC247018
Intermediate Similarity	0.7343	NPC307123
Intermediate Similarity	0.7342	NPC179250
Intermediate Similarity	0.7342	NPC50380
Intermediate Similarity	0.7338	NPC18614
Intermediate Similarity	0.7329	NPC160607
Intermediate Similarity	0.7329	NPC204848
Intermediate Similarity	0.7329	NPC41473
Intermediate Similarity	0.7329	NPC312770
Intermediate Similarity	0.7329	NPC14600
Intermediate Similarity	0.7329	NPC193528
Intermediate Similarity	0.7323	NPC38079
Intermediate Similarity	0.7323	NPC108875
Intermediate Similarity	0.732	NPC265473
Intermediate Similarity	0.732	NPC276665
Intermediate Similarity	0.7319	NPC100099
Intermediate Similarity	0.7319	NPC36016
Intermediate Similarity	0.7312	NPC68328
Intermediate Similarity	0.7308	NPC474272
Intermediate Similarity	0.7308	NPC29647
Intermediate Similarity	0.7305	NPC153990
Intermediate Similarity	0.7299	NPC83279
Intermediate Similarity	0.7299	NPC318357
Intermediate Similarity	0.7297	NPC474128
Intermediate Similarity	0.7293	NPC118202
Intermediate Similarity	0.7292	NPC169766
Intermediate Similarity	0.7287	NPC186469
Intermediate Similarity	0.7287	NPC142297
Intermediate Similarity	0.7286	NPC136112
Intermediate Similarity	0.7286	NPC141739
Intermediate Similarity	0.7279	NPC32152
Intermediate Similarity	0.7279	NPC36434
Intermediate Similarity	0.7279	NPC299583
Intermediate Similarity	0.7266	NPC38761
Intermediate Similarity	0.7266	NPC328267
Intermediate Similarity	0.7266	NPC76465
Intermediate Similarity	0.7255	NPC182119
Intermediate Similarity	0.7255	NPC103379
Intermediate Similarity	0.7255	NPC477565
Intermediate Similarity	0.7254	NPC471306
Intermediate Similarity	0.7254	NPC471321
Intermediate Similarity	0.7246	NPC54972
Intermediate Similarity	0.7234	NPC283049
Intermediate Similarity	0.7234	NPC50315
Intermediate Similarity	0.7234	NPC218323
Intermediate Similarity	0.7234	NPC26879
Intermediate Similarity	0.7234	NPC230479
Intermediate Similarity	0.7231	NPC153690
Intermediate Similarity	0.7231	NPC97811
Intermediate Similarity	0.723	NPC298821
Intermediate Similarity	0.7226	NPC474131
Intermediate Similarity	0.7226	NPC232295
Intermediate Similarity	0.7222	NPC244866
Intermediate Similarity	0.7222	NPC118419
Intermediate Similarity	0.7219	NPC185838
Intermediate Similarity	0.7218	NPC35344
Intermediate Similarity	0.7218	NPC141003
Intermediate Similarity	0.7215	NPC329837
Intermediate Similarity	0.7214	NPC106914
Intermediate Similarity	0.7214	NPC134195
Intermediate Similarity	0.7214	NPC197351
Intermediate Similarity	0.7214	NPC246648
Intermediate Similarity	0.7214	NPC86502
Intermediate Similarity	0.7211	NPC231163
Intermediate Similarity	0.7211	NPC318591
Intermediate Similarity	0.7206	NPC283616
Intermediate Similarity	0.7206	NPC5932
Intermediate Similarity	0.7203	NPC93962
Intermediate Similarity	0.72	NPC78530
Intermediate Similarity	0.72	NPC135349
Intermediate Similarity	0.7194	NPC150026
Intermediate Similarity	0.7192	NPC184269
Intermediate Similarity	0.7185	NPC69539
Intermediate Similarity	0.7183	NPC186898
Intermediate Similarity	0.7181	NPC195814
Intermediate Similarity	0.7181	NPC123761
Intermediate Similarity	0.7179	NPC156311
Intermediate Similarity	0.7179	NPC140915
Intermediate Similarity	0.7179	NPC187028
Intermediate Similarity	0.7179	NPC18249
Intermediate Similarity	0.7179	NPC305700
Intermediate Similarity	0.7179	NPC197741
Intermediate Similarity	0.7179	NPC10221
Intermediate Similarity	0.7172	NPC105541
Intermediate Similarity	0.7163	NPC81641
Intermediate Similarity	0.7163	NPC188022
Intermediate Similarity	0.7163	NPC102540
Intermediate Similarity	0.7163	NPC28476
Intermediate Similarity	0.7163	NPC285040
Intermediate Similarity	0.7163	NPC103420
Intermediate Similarity	0.7163	NPC17809
Intermediate Similarity	0.7163	NPC133407
Intermediate Similarity	0.7161	NPC127402
Intermediate Similarity	0.7154	NPC194034
Intermediate Similarity	0.7153	NPC59561
Intermediate Similarity	0.7153	NPC283760
Intermediate Similarity	0.7153	NPC51341
Intermediate Similarity	0.7153	NPC295259
Intermediate Similarity	0.7153	NPC172253
Intermediate Similarity	0.7152	NPC161155
Intermediate Similarity	0.7152	NPC97004
Intermediate Similarity	0.7152	NPC136951
Intermediate Similarity	0.7152	NPC79328
Intermediate Similarity	0.7143	NPC474920
Intermediate Similarity	0.7134	NPC231371
Intermediate Similarity	0.7133	NPC274717
Intermediate Similarity	0.7133	NPC53986
Intermediate Similarity	0.7133	NPC38664
Intermediate Similarity	0.7133	NPC87224

Drug Structure

NPD7477 OpenBabel08211712022D 34 36 0 0 1 0 0 0 0 0999 V2000 -4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 25 2 0 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 21 29 2 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 24 30 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 29 33 1 0 0 0 0 30 31 2 3 0 0 0 30 32 1 0 0 0 0 32 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011092
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	443.28
ALogP	-1.9661
MLogP	4.43
XLogP	12.325
HDA	2
HBD	1
Rotatable Bonds	16
TPSA	41.82
RO5 Violation	2