NPASS drugs

Drug Information

Drug ID:	NPD7447
Drug Name:	CHF-4227
Molecular Formula:	C30H33NO4
Canonical SMILES:	COc1ccc(cc1)C1=C(Cc2ccc(cc2)OCCN2CCCCC2)c2c(OC1)cc(cc2)O
Standard InCHI:	InChI=1S/C30H33NO4/c1-33-25-12-7-23(8-13-25)29-21-35-30-20-24(32)9-14-27(30)28(29)19-22-5-10-26(11-6-22)34-18-17-31-15-3-2-4-16-31/h5-14,20,32H,2-4,15-19,21H2,1H3
Standard InCHIKey:	ZUDXUNPSRMREOJ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7447

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	156
0.1-0.2	1019
0.2-0.3	2938
0.3-0.4	9337
0.4-0.5	3638
0.5-0.6	4700
0.6-0.7	7050
0.7-0.8	1997
0.8-0.85	55
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	0.8288	NPC471522
Intermediate Similarity	0.8276	NPC476616
Intermediate Similarity	0.8276	NPC476615
Intermediate Similarity	0.8276	NPC476617
Intermediate Similarity	0.8273	NPC38761
Intermediate Similarity	0.8273	NPC76465
Intermediate Similarity	0.8231	NPC470308
Intermediate Similarity	0.8231	NPC470307
Intermediate Similarity	0.8227	NPC26879
Intermediate Similarity	0.8227	NPC283049
Intermediate Similarity	0.8227	NPC50315
Intermediate Similarity	0.8227	NPC230479
Intermediate Similarity	0.8207	NPC77196
Intermediate Similarity	0.8201	NPC100099
Intermediate Similarity	0.8201	NPC36016
Intermediate Similarity	0.8194	NPC118683
Intermediate Similarity	0.8194	NPC244888
Intermediate Similarity	0.8194	NPC293203
Intermediate Similarity	0.8194	NPC211413
Intermediate Similarity	0.8194	NPC164804
Intermediate Similarity	0.8194	NPC68205
Intermediate Similarity	0.8182	NPC93962
Intermediate Similarity	0.8182	NPC134360
Intermediate Similarity	0.8169	NPC149796
Intermediate Similarity	0.8156	NPC285040
Intermediate Similarity	0.8156	NPC102540
Intermediate Similarity	0.8156	NPC188022
Intermediate Similarity	0.8156	NPC17809
Intermediate Similarity	0.8156	NPC103420
Intermediate Similarity	0.8129	NPC54972
Intermediate Similarity	0.8112	NPC274717
Intermediate Similarity	0.8112	NPC53986
Intermediate Similarity	0.8112	NPC38664
Intermediate Similarity	0.8099	NPC276212
Intermediate Similarity	0.8085	NPC246648
Intermediate Similarity	0.8085	NPC134195
Intermediate Similarity	0.8085	NPC106914
Intermediate Similarity	0.8085	NPC197351
Intermediate Similarity	0.8085	NPC86502
Intermediate Similarity	0.8082	NPC92805
Intermediate Similarity	0.805	NPC119649
Intermediate Similarity	0.805	NPC235143
Intermediate Similarity	0.805	NPC230956
Intermediate Similarity	0.805	NPC271388
Intermediate Similarity	0.805	NPC205255
Intermediate Similarity	0.8043	NPC295259
Intermediate Similarity	0.8027	NPC115335
Intermediate Similarity	0.8027	NPC296915
Intermediate Similarity	0.8027	NPC225696
Intermediate Similarity	0.8027	NPC198154
Intermediate Similarity	0.8027	NPC97834
Intermediate Similarity	0.8027	NPC223008
Intermediate Similarity	0.8	NPC79402
Intermediate Similarity	0.8	NPC80759
Intermediate Similarity	0.8	NPC193364
Intermediate Similarity	0.7987	NPC221864
Intermediate Similarity	0.7986	NPC258979
Intermediate Similarity	0.7986	NPC47283
Intermediate Similarity	0.7986	NPC39064
Intermediate Similarity	0.7986	NPC93398
Intermediate Similarity	0.7986	NPC222572
Intermediate Similarity	0.7986	NPC87224
Intermediate Similarity	0.7986	NPC8283
Intermediate Similarity	0.7971	NPC74821
Intermediate Similarity	0.7959	NPC469610
Intermediate Similarity	0.7945	NPC164574
Intermediate Similarity	0.7945	NPC103799
Intermediate Similarity	0.7945	NPC228369
Intermediate Similarity	0.7945	NPC118114
Intermediate Similarity	0.7945	NPC207892
Intermediate Similarity	0.7945	NPC129784
Intermediate Similarity	0.7945	NPC150011
Intermediate Similarity	0.7945	NPC196765
Intermediate Similarity	0.7945	NPC476166
Intermediate Similarity	0.7945	NPC300875
Intermediate Similarity	0.7945	NPC236014
Intermediate Similarity	0.7945	NPC271945
Intermediate Similarity	0.7945	NPC17343
Intermediate Similarity	0.7945	NPC129106
Intermediate Similarity	0.7945	NPC472590
Intermediate Similarity	0.7945	NPC181497
Intermediate Similarity	0.7945	NPC12875
Intermediate Similarity	0.7945	NPC8899
Intermediate Similarity	0.7945	NPC162801
Intermediate Similarity	0.7945	NPC280653
Intermediate Similarity	0.7945	NPC206224
Intermediate Similarity	0.7945	NPC268917
Intermediate Similarity	0.7919	NPC18189
Intermediate Similarity	0.7919	NPC20829
Intermediate Similarity	0.7919	NPC262585
Intermediate Similarity	0.7917	NPC286119
Intermediate Similarity	0.7914	NPC59561
Intermediate Similarity	0.7914	NPC172253
Intermediate Similarity	0.7905	NPC473107
Intermediate Similarity	0.7902	NPC113495
Intermediate Similarity	0.7895	NPC469437
Intermediate Similarity	0.7891	NPC469611
Intermediate Similarity	0.7891	NPC13005
Intermediate Similarity	0.7877	NPC470225
Intermediate Similarity	0.7877	NPC27187
Intermediate Similarity	0.787	NPC7715
Intermediate Similarity	0.787	NPC271013
Intermediate Similarity	0.787	NPC222661
Intermediate Similarity	0.787	NPC328155
Intermediate Similarity	0.787	NPC182052
Intermediate Similarity	0.787	NPC54654
Intermediate Similarity	0.787	NPC251735
Intermediate Similarity	0.787	NPC311973
Intermediate Similarity	0.787	NPC229373
Intermediate Similarity	0.787	NPC104196
Intermediate Similarity	0.787	NPC15414
Intermediate Similarity	0.787	NPC42663
Intermediate Similarity	0.787	NPC279228
Intermediate Similarity	0.787	NPC49075
Intermediate Similarity	0.787	NPC290005
Intermediate Similarity	0.787	NPC90998
Intermediate Similarity	0.787	NPC223690
Intermediate Similarity	0.787	NPC290582
Intermediate Similarity	0.787	NPC8836
Intermediate Similarity	0.787	NPC285931
Intermediate Similarity	0.787	NPC30779
Intermediate Similarity	0.787	NPC185639
Intermediate Similarity	0.787	NPC181796
Intermediate Similarity	0.787	NPC239824
Intermediate Similarity	0.787	NPC217748
Intermediate Similarity	0.787	NPC258657
Intermediate Similarity	0.7857	NPC101255
Intermediate Similarity	0.7857	NPC475719
Intermediate Similarity	0.7857	NPC43716
Intermediate Similarity	0.7852	NPC11727
Intermediate Similarity	0.7852	NPC125579
Intermediate Similarity	0.7852	NPC15109
Intermediate Similarity	0.7847	NPC262573
Intermediate Similarity	0.7847	NPC471215
Intermediate Similarity	0.7838	NPC11060
Intermediate Similarity	0.7838	NPC85435
Intermediate Similarity	0.7832	NPC159132
Intermediate Similarity	0.7832	NPC270030
Intermediate Similarity	0.7829	NPC277331
Intermediate Similarity	0.7829	NPC100482
Intermediate Similarity	0.7826	NPC85292
Intermediate Similarity	0.7826	NPC229147
Intermediate Similarity	0.7826	NPC54507
Intermediate Similarity	0.7824	NPC167116
Intermediate Similarity	0.7824	NPC274716
Intermediate Similarity	0.7824	NPC254441
Intermediate Similarity	0.7823	NPC471517
Intermediate Similarity	0.7823	NPC473309
Intermediate Similarity	0.7808	NPC471518
Intermediate Similarity	0.7808	NPC471519
Intermediate Similarity	0.78	NPC141717
Intermediate Similarity	0.7799	NPC123323
Intermediate Similarity	0.7793	NPC46978
Intermediate Similarity	0.7792	NPC475492
Intermediate Similarity	0.7785	NPC317380
Intermediate Similarity	0.7785	NPC124085
Intermediate Similarity	0.7785	NPC131950
Intermediate Similarity	0.7785	NPC117048
Intermediate Similarity	0.7778	NPC95426
Intermediate Similarity	0.7778	NPC207179
Intermediate Similarity	0.7778	NPC167571
Intermediate Similarity	0.7778	NPC179250
Intermediate Similarity	0.7778	NPC278552
Intermediate Similarity	0.7778	NPC302245
Intermediate Similarity	0.7778	NPC16357
Intermediate Similarity	0.7778	NPC50380
Intermediate Similarity	0.7771	NPC129578
Intermediate Similarity	0.7763	NPC22317
Intermediate Similarity	0.7762	NPC474160
Intermediate Similarity	0.7762	NPC255253
Intermediate Similarity	0.7758	NPC83198
Intermediate Similarity	0.7758	NPC204908
Intermediate Similarity	0.7755	NPC254000
Intermediate Similarity	0.7754	NPC464
Intermediate Similarity	0.7754	NPC185541
Intermediate Similarity	0.7748	NPC211549
Intermediate Similarity	0.7746	NPC97432
Intermediate Similarity	0.7746	NPC206900
Intermediate Similarity	0.7746	NPC476633
Intermediate Similarity	0.7746	NPC190454
Intermediate Similarity	0.7744	NPC56887
Intermediate Similarity	0.7744	NPC223077
Intermediate Similarity	0.7744	NPC193853
Intermediate Similarity	0.7742	NPC245974
Intermediate Similarity	0.7736	NPC475557
Intermediate Similarity	0.7733	NPC139783
Intermediate Similarity	0.7733	NPC151224
Intermediate Similarity	0.7733	NPC474206
Intermediate Similarity	0.7733	NPC94750
Intermediate Similarity	0.7733	NPC470356
Intermediate Similarity	0.7733	NPC473413
Intermediate Similarity	0.7733	NPC121812
Intermediate Similarity	0.7733	NPC212237
Intermediate Similarity	0.7733	NPC195022
Intermediate Similarity	0.7733	NPC112939
Intermediate Similarity	0.7733	NPC112246
Intermediate Similarity	0.7733	NPC61946
Intermediate Similarity	0.7733	NPC65312
Intermediate Similarity	0.7733	NPC116465
Intermediate Similarity	0.7727	NPC247298

Drug Structure

NPD7447 OpenBabel08211712022D 36 40 0 0 0 0 0 0 0 0999 V2000 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 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 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 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 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 0.8660 1.5000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 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 -4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.0000 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 4.3301 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 10 1 0 0 0 0 5 22 2 0 0 0 0 6 11 2 0 0 0 0 6 22 1 0 0 0 0 7 12 1 0 0 0 0 7 23 2 0 0 0 0 8 13 2 0 0 0 0 8 23 1 0 0 0 0 9 14 2 0 0 0 0 9 24 1 0 0 0 0 10 26 2 0 0 0 0 11 26 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 15 31 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 19 28 1 0 0 0 0 20 24 2 0 0 0 0 20 30 1 0 0 0 0 21 29 1 0 0 0 0 21 35 1 0 0 0 0 23 29 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 28 29 2 0 0 0 0 30 35 1 0 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012797
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	471.24
ALogP	-1.0803
MLogP	4.21
XLogP	5.805
HDA	1
HBD	1
Rotatable Bonds	10
TPSA	51.16
RO5 Violation	1