NPASS drugs

Drug Information

Drug ID:	NPD3597
Drug Name:
Molecular Formula:	C19H25NO2
Canonical SMILES:	OC(COc1ccccc1c1ccccc1)CNC(C)(C)C
Standard InCHI:	InChI=1S/C19H25NO2/c1-19(2,3)20-13-16(21)14-22-18-12-8-7-11-17(18)15-9-5-4-6-10-15/h4-12,16,20-21H,13-14H2,1-3H3
Standard InCHIKey:	DBHPVKNFKBKJCE-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3597

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	107
0.1-0.2	841
0.2-0.3	2967
0.3-0.4	9628
0.4-0.5	3670
0.5-0.6	8978
0.6-0.7	4492
0.7-0.8	198
0.8-0.85	1
0.85-0.9	4
0.9-0.95	4
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	0.9389	NPC318591
High Similarity	0.9389	NPC231163
High Similarity	0.9286	NPC141739
High Similarity	0.9286	NPC136112
High Similarity	0.8984	NPC320242
High Similarity	0.8582	NPC307123
High Similarity	0.8582	NPC247018
High Similarity	0.8582	NPC97870
Intermediate Similarity	0.812	NPC328267
Intermediate Similarity	0.7972	NPC204546
Intermediate Similarity	0.7638	NPC194034
Intermediate Similarity	0.7591	NPC255253
Intermediate Similarity	0.7557	NPC26524
Intermediate Similarity	0.7556	NPC321133
Intermediate Similarity	0.7468	NPC2295
Intermediate Similarity	0.7468	NPC477564
Intermediate Similarity	0.7426	NPC263835
Intermediate Similarity	0.7422	NPC326801
Intermediate Similarity	0.7385	NPC474272
Intermediate Similarity	0.7364	NPC186469
Intermediate Similarity	0.7353	NPC163036
Intermediate Similarity	0.7353	NPC256369
Intermediate Similarity	0.7344	NPC470393
Intermediate Similarity	0.7319	NPC290451
Intermediate Similarity	0.7319	NPC127389
Intermediate Similarity	0.7297	NPC189724
Intermediate Similarity	0.7297	NPC83289
Intermediate Similarity	0.7297	NPC212850
Intermediate Similarity	0.7293	NPC35344
Intermediate Similarity	0.7293	NPC141003
Intermediate Similarity	0.729	NPC206372
Intermediate Similarity	0.729	NPC203424
Intermediate Similarity	0.7286	NPC62101
Intermediate Similarity	0.7286	NPC95733
Intermediate Similarity	0.7266	NPC108875
Intermediate Similarity	0.7266	NPC150026
Intermediate Similarity	0.7266	NPC298486
Intermediate Similarity	0.7266	NPC38079
Intermediate Similarity	0.7266	NPC71090
Intermediate Similarity	0.7266	NPC188997
Intermediate Similarity	0.725	NPC124433
Intermediate Similarity	0.725	NPC293871
Intermediate Similarity	0.7248	NPC323204
Intermediate Similarity	0.7246	NPC473875
Intermediate Similarity	0.7244	NPC233926
Intermediate Similarity	0.7234	NPC29477
Intermediate Similarity	0.7234	NPC81641
Intermediate Similarity	0.7226	NPC76213
Intermediate Similarity	0.7226	NPC277669
Intermediate Similarity	0.7214	NPC211218
Intermediate Similarity	0.7214	NPC474130
Intermediate Similarity	0.7214	NPC261992
Intermediate Similarity	0.7208	NPC60538
Intermediate Similarity	0.7208	NPC207824
Intermediate Similarity	0.7203	NPC87224
Intermediate Similarity	0.7203	NPC222572
Intermediate Similarity	0.7197	NPC46844
Intermediate Similarity	0.7197	NPC95977
Intermediate Similarity	0.7194	NPC211992
Intermediate Similarity	0.7188	NPC192596
Intermediate Similarity	0.7185	NPC10286
Intermediate Similarity	0.7185	NPC213
Intermediate Similarity	0.7176	NPC97811
Intermediate Similarity	0.7172	NPC103799
Intermediate Similarity	0.7165	NPC316797
Intermediate Similarity	0.7163	NPC114901
Intermediate Similarity	0.7163	NPC48990
Intermediate Similarity	0.7163	NPC293701
Intermediate Similarity	0.7163	NPC109822
Intermediate Similarity	0.7163	NPC94276
Intermediate Similarity	0.7161	NPC47672
Intermediate Similarity	0.7154	NPC113457
Intermediate Similarity	0.7153	NPC474214
Intermediate Similarity	0.7153	NPC329980
Intermediate Similarity	0.7153	NPC283616
Intermediate Similarity	0.7153	NPC474040
Intermediate Similarity	0.7152	NPC160931
Intermediate Similarity	0.7152	NPC37205
Intermediate Similarity	0.7152	NPC29647
Intermediate Similarity	0.7143	NPC478085
Intermediate Similarity	0.7143	NPC36016
Intermediate Similarity	0.7143	NPC46586
Intermediate Similarity	0.7143	NPC204535
Intermediate Similarity	0.7143	NPC184269
Intermediate Similarity	0.7143	NPC100099
Intermediate Similarity	0.7132	NPC154256
Intermediate Similarity	0.7132	NPC290470
Intermediate Similarity	0.7124	NPC245974
Intermediate Similarity	0.7123	NPC230219
Intermediate Similarity	0.7122	NPC207613
Intermediate Similarity	0.7122	NPC83279
Intermediate Similarity	0.7122	NPC318357
Intermediate Similarity	0.7121	NPC24777
Intermediate Similarity	0.7113	NPC194519
Intermediate Similarity	0.7113	NPC207179
Intermediate Similarity	0.7113	NPC167571
Intermediate Similarity	0.7113	NPC278552
Intermediate Similarity	0.7109	NPC51633
Intermediate Similarity	0.7109	NPC300166
Intermediate Similarity	0.7107	NPC79328
Intermediate Similarity	0.7105	NPC247298
Intermediate Similarity	0.7103	NPC326599
Intermediate Similarity	0.7103	NPC329595
Intermediate Similarity	0.7103	NPC143483
Intermediate Similarity	0.7101	NPC172253
Intermediate Similarity	0.7101	NPC59561
Intermediate Similarity	0.7101	NPC43275
Intermediate Similarity	0.7101	NPC474320
Intermediate Similarity	0.7097	NPC103379
Intermediate Similarity	0.7097	NPC477565
Intermediate Similarity	0.7095	NPC79957
Intermediate Similarity	0.7092	NPC76465
Intermediate Similarity	0.7092	NPC38761
Intermediate Similarity	0.7092	NPC307020
Intermediate Similarity	0.709	NPC115379
Intermediate Similarity	0.7089	NPC150670
Intermediate Similarity	0.7083	NPC283079
Intermediate Similarity	0.7081	NPC469479
Intermediate Similarity	0.708	NPC137096
Intermediate Similarity	0.708	NPC323948
Intermediate Similarity	0.7078	NPC476151
Intermediate Similarity	0.7077	NPC42383
Intermediate Similarity	0.7075	NPC475840
Intermediate Similarity	0.7075	NPC263064
Intermediate Similarity	0.7075	NPC26394
Intermediate Similarity	0.7071	NPC343720
Intermediate Similarity	0.7071	NPC312675
Intermediate Similarity	0.7071	NPC113865
Intermediate Similarity	0.7071	NPC324571
Intermediate Similarity	0.7071	NPC54872
Intermediate Similarity	0.7071	NPC262156
Intermediate Similarity	0.7071	NPC473853
Intermediate Similarity	0.7071	NPC184651
Intermediate Similarity	0.7071	NPC470212
Intermediate Similarity	0.7067	NPC477837
Intermediate Similarity	0.7067	NPC477838
Intermediate Similarity	0.7063	NPC191037
Intermediate Similarity	0.7063	NPC178284
Intermediate Similarity	0.7063	NPC22014
Intermediate Similarity	0.7063	NPC276212
Intermediate Similarity	0.7063	NPC58607
Intermediate Similarity	0.7059	NPC303370
Intermediate Similarity	0.7059	NPC313414
Intermediate Similarity	0.7055	NPC471953
Intermediate Similarity	0.7055	NPC274732
Intermediate Similarity	0.7055	NPC476573
Intermediate Similarity	0.7055	NPC118419
Intermediate Similarity	0.7055	NPC81247
Intermediate Similarity	0.7055	NPC35627
Intermediate Similarity	0.7055	NPC162801
Intermediate Similarity	0.7055	NPC195392
Intermediate Similarity	0.705	NPC232295
Intermediate Similarity	0.7047	NPC312770
Intermediate Similarity	0.7047	NPC209985
Intermediate Similarity	0.7047	NPC204848
Intermediate Similarity	0.7047	NPC29799
Intermediate Similarity	0.7047	NPC54743
Intermediate Similarity	0.7047	NPC263367
Intermediate Similarity	0.7047	NPC160607
Intermediate Similarity	0.7047	NPC41473
Intermediate Similarity	0.7047	NPC156502
Intermediate Similarity	0.7047	NPC177160
Intermediate Similarity	0.7047	NPC14600
Intermediate Similarity	0.7047	NPC193528
Intermediate Similarity	0.7047	NPC477939
Intermediate Similarity	0.7047	NPC10737
Intermediate Similarity	0.7045	NPC201959
Intermediate Similarity	0.7044	NPC170503
Intermediate Similarity	0.7044	NPC126519
Intermediate Similarity	0.7044	NPC203784
Intermediate Similarity	0.7042	NPC106914
Intermediate Similarity	0.7042	NPC86502
Intermediate Similarity	0.7042	NPC246648
Intermediate Similarity	0.7042	NPC197351
Intermediate Similarity	0.7042	NPC134195
Intermediate Similarity	0.7027	NPC193026
Intermediate Similarity	0.7027	NPC117048
Intermediate Similarity	0.7027	NPC187616
Intermediate Similarity	0.7027	NPC124085
Intermediate Similarity	0.7027	NPC49603
Intermediate Similarity	0.7025	NPC156311
Intermediate Similarity	0.7023	NPC92623
Intermediate Similarity	0.7023	NPC135464
Intermediate Similarity	0.7021	NPC471314
Intermediate Similarity	0.7021	NPC471315
Intermediate Similarity	0.7021	NPC85488
Intermediate Similarity	0.7019	NPC158900
Intermediate Similarity	0.7015	NPC166837
Intermediate Similarity	0.7015	NPC21890
Intermediate Similarity	0.7014	NPC319625
Intermediate Similarity	0.7014	NPC163332
Intermediate Similarity	0.7014	NPC98745
Intermediate Similarity	0.7014	NPC41706
Intermediate Similarity	0.7014	NPC147821
Intermediate Similarity	0.7014	NPC118787
Intermediate Similarity	0.7014	NPC292056
Intermediate Similarity	0.7014	NPC183181
Intermediate Similarity	0.7014	NPC111247
Intermediate Similarity	0.7014	NPC473993
Intermediate Similarity	0.7014	NPC474119

Drug Structure

NPD3597 OpenBabel08211703112D 24 25 0 0 1 0 0 0 0 0999 V2000 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 1.5000 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 -1.7321 -3.0000 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 -1.0000 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 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 0.5000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014568
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	299.19
ALogP	-0.0284
MLogP	3.22
XLogP	5.824
HDA	2
HBD	2
Rotatable Bonds	11
TPSA	41.49
RO5 Violation	1