NPASS drugs

Drug Information

Drug ID:	NPD6446
Drug Name:	DMP-543
Molecular Formula:	C26H18F2N2O
Canonical SMILES:	Fc1nccc(c1)CC1(Cc2ccnc(c2)F)c2ccccc2C(=O)c2c1cccc2
Standard InCHI:	InChI=1S/C26H18F2N2O/c27-23-13-17(9-11-29-23)15-26(16-18-10-12-30-24(28)14-18)21-7-3-1-5-19(21)25(31)20-6-2-4-8-22(20)26/h1-14H,15-16H2
Standard InCHIKey:	MUJBUUDUXGDXLW-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6446

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	427
0.1-0.2	2216
0.2-0.3	9385
0.3-0.4	13101
0.4-0.5	3431
0.5-0.6	1491
0.6-0.7	783
0.7-0.8	55
0.8-0.85	1
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	0.8284	NPC237188
Intermediate Similarity	0.7929	NPC70949
Intermediate Similarity	0.7861	NPC157583
Intermediate Similarity	0.7784	NPC80681
Intermediate Similarity	0.7771	NPC471997
Intermediate Similarity	0.7647	NPC265100
Intermediate Similarity	0.7622	NPC477974
Intermediate Similarity	0.7622	NPC34837
Intermediate Similarity	0.7609	NPC128244
Intermediate Similarity	0.7569	NPC255909
Intermediate Similarity	0.7541	NPC216550
Intermediate Similarity	0.7485	NPC70406
Intermediate Similarity	0.7473	NPC103119
Intermediate Similarity	0.7444	NPC467063
Intermediate Similarity	0.7374	NPC477042
Intermediate Similarity	0.7342	NPC69914
Intermediate Similarity	0.729	NPC476322
Intermediate Similarity	0.7289	NPC467188
Intermediate Similarity	0.7278	NPC476131
Intermediate Similarity	0.7263	NPC284775
Intermediate Similarity	0.7237	NPC143603
Intermediate Similarity	0.7237	NPC91958
Intermediate Similarity	0.7219	NPC304203
Intermediate Similarity	0.7219	NPC326422
Intermediate Similarity	0.7202	NPC105811
Intermediate Similarity	0.7191	NPC477976
Intermediate Similarity	0.7182	NPC73994
Intermediate Similarity	0.7166	NPC47190
Intermediate Similarity	0.7159	NPC56233
Intermediate Similarity	0.7151	NPC139763
Intermediate Similarity	0.7143	NPC191415
Intermediate Similarity	0.7135	NPC251391
Intermediate Similarity	0.7128	NPC103230
Intermediate Similarity	0.7118	NPC313889
Intermediate Similarity	0.7113	NPC289086
Intermediate Similarity	0.7112	NPC476460
Intermediate Similarity	0.7107	NPC471589
Intermediate Similarity	0.7102	NPC477975
Intermediate Similarity	0.7098	NPC328596
Intermediate Similarity	0.7098	NPC328318
Intermediate Similarity	0.7086	NPC478185
Intermediate Similarity	0.7083	NPC86288
Intermediate Similarity	0.7076	NPC470233
Intermediate Similarity	0.7073	NPC314102
Intermediate Similarity	0.7073	NPC65408
Intermediate Similarity	0.7073	NPC251722
Intermediate Similarity	0.7059	NPC240136
Intermediate Similarity	0.7059	NPC297486
Intermediate Similarity	0.7059	NPC471402
Intermediate Similarity	0.7051	NPC329825
Intermediate Similarity	0.7045	NPC478182
Intermediate Similarity	0.703	NPC169433
Intermediate Similarity	0.7026	NPC327592
Intermediate Similarity	0.7018	NPC473878
Intermediate Similarity	0.7016	NPC167710
Intermediate Similarity	0.7006	NPC290094
Remote Similarity	0.6995	NPC470279
Remote Similarity	0.6994	NPC209362
Remote Similarity	0.699	NPC317373
Remote Similarity	0.6989	NPC242116
Remote Similarity	0.6978	NPC83774
Remote Similarity	0.6977	NPC470679
Remote Similarity	0.6977	NPC217021
Remote Similarity	0.6974	NPC317701
Remote Similarity	0.6971	NPC293487
Remote Similarity	0.6966	NPC98187
Remote Similarity	0.6964	NPC477977
Remote Similarity	0.6959	NPC123906
Remote Similarity	0.6944	NPC262338
Remote Similarity	0.6939	NPC88115
Remote Similarity	0.6936	NPC138842
Remote Similarity	0.6936	NPC200743
Remote Similarity	0.6935	NPC470020
Remote Similarity	0.6933	NPC330326
Remote Similarity	0.6923	NPC106757
Remote Similarity	0.6919	NPC102755
Remote Similarity	0.6918	NPC146373
Remote Similarity	0.6918	NPC245244
Remote Similarity	0.6918	NPC166424
Remote Similarity	0.6914	NPC213914
Remote Similarity	0.6914	NPC282398
Remote Similarity	0.6908	NPC477899
Remote Similarity	0.6908	NPC477900
Remote Similarity	0.6902	NPC61011
Remote Similarity	0.6898	NPC118084
Remote Similarity	0.6897	NPC229055
Remote Similarity	0.6895	NPC272458
Remote Similarity	0.6894	NPC89490
Remote Similarity	0.6893	NPC194881
Remote Similarity	0.6891	NPC474916
Remote Similarity	0.6882	NPC477003
Remote Similarity	0.6881	NPC237740
Remote Similarity	0.6878	NPC477901
Remote Similarity	0.6875	NPC202957
Remote Similarity	0.6875	NPC169625
Remote Similarity	0.6872	NPC114637
Remote Similarity	0.6872	NPC478183
Remote Similarity	0.6871	NPC101165
Remote Similarity	0.6871	NPC256893
Remote Similarity	0.6868	NPC293216
Remote Similarity	0.6868	NPC469529
Remote Similarity	0.6863	NPC473115
Remote Similarity	0.6863	NPC158020
Remote Similarity	0.6863	NPC212768
Remote Similarity	0.6863	NPC6576
Remote Similarity	0.6863	NPC473089
Remote Similarity	0.6863	NPC75600
Remote Similarity	0.6857	NPC74357
Remote Similarity	0.6852	NPC475090
Remote Similarity	0.6852	NPC475105
Remote Similarity	0.6852	NPC329896
Remote Similarity	0.6851	NPC201634
Remote Similarity	0.6845	NPC477903
Remote Similarity	0.6836	NPC215584
Remote Similarity	0.6836	NPC44773
Remote Similarity	0.6832	NPC471311
Remote Similarity	0.6832	NPC471313
Remote Similarity	0.6828	NPC470205
Remote Similarity	0.6823	NPC195239
Remote Similarity	0.6823	NPC157828
Remote Similarity	0.6821	NPC252338
Remote Similarity	0.6821	NPC121327
Remote Similarity	0.6821	NPC40070
Remote Similarity	0.6818	NPC472064
Remote Similarity	0.6816	NPC42372
Remote Similarity	0.6816	NPC71132
Remote Similarity	0.6812	NPC216612
Remote Similarity	0.6812	NPC235364
Remote Similarity	0.6809	NPC17273
Remote Similarity	0.6809	NPC135601
Remote Similarity	0.6809	NPC141612
Remote Similarity	0.6804	NPC477041
Remote Similarity	0.6804	NPC477044
Remote Similarity	0.6802	NPC100726
Remote Similarity	0.6798	NPC4421
Remote Similarity	0.6791	NPC46895
Remote Similarity	0.679	NPC313823
Remote Similarity	0.6789	NPC324091
Remote Similarity	0.6788	NPC11445
Remote Similarity	0.6782	NPC318299
Remote Similarity	0.678	NPC474492
Remote Similarity	0.678	NPC41257
Remote Similarity	0.6779	NPC322482
Remote Similarity	0.6769	NPC81535
Remote Similarity	0.6761	NPC51054
Remote Similarity	0.676	NPC271797
Remote Similarity	0.676	NPC21174
Remote Similarity	0.676	NPC478184
Remote Similarity	0.6757	NPC248462
Remote Similarity	0.6757	NPC213468
Remote Similarity	0.6755	NPC308931
Remote Similarity	0.6755	NPC99939
Remote Similarity	0.6753	NPC227582
Remote Similarity	0.6751	NPC260900
Remote Similarity	0.6751	NPC143977
Remote Similarity	0.6749	NPC317752
Remote Similarity	0.6746	NPC26881
Remote Similarity	0.6742	NPC100104
Remote Similarity	0.6742	NPC470680
Remote Similarity	0.6732	NPC206343
Remote Similarity	0.6732	NPC477908
Remote Similarity	0.6731	NPC127026
Remote Similarity	0.6731	NPC127720
Remote Similarity	0.6729	NPC327769
Remote Similarity	0.6727	NPC322488
Remote Similarity	0.6724	NPC471655
Remote Similarity	0.6723	NPC286427
Remote Similarity	0.6723	NPC193740
Remote Similarity	0.6723	NPC167635
Remote Similarity	0.672	NPC79777
Remote Similarity	0.6719	NPC471386
Remote Similarity	0.6711	NPC27802
Remote Similarity	0.6703	NPC32534
Remote Similarity	0.6703	NPC116961
Remote Similarity	0.6702	NPC207851
Remote Similarity	0.67	NPC477413
Remote Similarity	0.6699	NPC471980
Remote Similarity	0.6698	NPC91125
Remote Similarity	0.6687	NPC46358
Remote Similarity	0.6686	NPC32002
Remote Similarity	0.6686	NPC315348
Remote Similarity	0.6686	NPC316811
Remote Similarity	0.6686	NPC472260
Remote Similarity	0.6685	NPC56765
Remote Similarity	0.6685	NPC41717
Remote Similarity	0.6685	NPC297034
Remote Similarity	0.6684	NPC74413
Remote Similarity	0.6684	NPC470677
Remote Similarity	0.6684	NPC477045
Remote Similarity	0.6684	NPC237414
Remote Similarity	0.6683	NPC477909
Remote Similarity	0.6683	NPC42678
Remote Similarity	0.6683	NPC477907
Remote Similarity	0.6667	NPC164340
Remote Similarity	0.6667	NPC265605
Remote Similarity	0.6667	NPC84815
Remote Similarity	0.6667	NPC20144
Remote Similarity	0.6667	NPC114310
Remote Similarity	0.6667	NPC301368
Remote Similarity	0.6667	NPC48564

Drug Structure

NPD6446 OpenBabel08211710072D 31 35 0 0 0 0 0 0 0 0999 V2000 2.7515 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1265 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6404 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7237 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6404 -0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 -0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6682 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -3.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6682 -0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7237 -0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -2.4306 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -1.4583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -3.8889 0.0000 N 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 5.6682 1.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 21 2 0 0 0 0 8 22 2 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 28 1 0 0 0 0 24 30 2 0 0 0 0 25 31 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011380
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	412.14
ALogP	0.7504
MLogP	3.77
XLogP	8.844
HDA	3
HBD	0
Rotatable Bonds	6
TPSA	42.85
RO5 Violation	1