NPASS drugs

Drug Information

Drug ID:	NPD2383
Drug Name:	Lgd-2941
Molecular Formula:	C17H16F6N2O2
Canonical SMILES:	Oc1nc2ccc(cc2c(c1)C(F)(F)F)N1[C@H](C)CC[C@@H]1[C@H](C(F)(F)F)O
Standard InCHI:	InChI=1S/C17H16F6N2O2/c1-8-2-5-13(15(27)17(21,22)23)25(8)9-3-4-12-10(6-9)11(16(18,19)20)7-14(26)24-12/h3-4,6-8,13,15,27H,2,5H2,1H3,(H,24,26)/t8-,13-,15-/m1/s1
Standard InCHIKey:	HWLLYFXDDGGHOE-BCSUUIJWSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2383

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	270
0.1-0.2	1657
0.2-0.3	10147
0.3-0.4	8224
0.4-0.5	6667
0.5-0.6	2437
0.6-0.7	1201
0.7-0.8	283
0.8-0.85	4
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	0.8286	NPC158129
Intermediate Similarity	0.8136	NPC471294
Intermediate Similarity	0.8053	NPC249040
Intermediate Similarity	0.8012	NPC60553
Intermediate Similarity	0.7953	NPC153769
Intermediate Similarity	0.7944	NPC134586
Intermediate Similarity	0.7931	NPC84508
Intermediate Similarity	0.7929	NPC161292
Intermediate Similarity	0.7908	NPC469589
Intermediate Similarity	0.7901	NPC211997
Intermediate Similarity	0.7802	NPC326575
Intermediate Similarity	0.7765	NPC44161
Intermediate Similarity	0.776	NPC133261
Intermediate Similarity	0.776	NPC72980
Intermediate Similarity	0.7755	NPC472111
Intermediate Similarity	0.7755	NPC474145
Intermediate Similarity	0.7755	NPC475841
Intermediate Similarity	0.775	NPC471080
Intermediate Similarity	0.775	NPC469592
Intermediate Similarity	0.7747	NPC150048
Intermediate Similarity	0.7747	NPC203754
Intermediate Similarity	0.773	NPC19679
Intermediate Similarity	0.7717	NPC478032
Intermediate Similarity	0.7716	NPC53344
Intermediate Similarity	0.7705	NPC283152
Intermediate Similarity	0.7688	NPC5145
Intermediate Similarity	0.7667	NPC317430
Intermediate Similarity	0.7663	NPC472443
Intermediate Similarity	0.765	NPC24594
Intermediate Similarity	0.765	NPC472122
Intermediate Similarity	0.7637	NPC34508
Intermediate Similarity	0.7637	NPC259545
Intermediate Similarity	0.7624	NPC126481
Intermediate Similarity	0.7614	NPC141353
Intermediate Similarity	0.7606	NPC171171
Intermediate Similarity	0.7598	NPC469594
Intermediate Similarity	0.7596	NPC329688
Intermediate Similarity	0.7596	NPC189812
Intermediate Similarity	0.7588	NPC475910
Intermediate Similarity	0.7581	NPC314394
Intermediate Similarity	0.7568	NPC232340
Intermediate Similarity	0.7563	NPC476098
Intermediate Similarity	0.7553	NPC314002
Intermediate Similarity	0.7542	NPC47298
Intermediate Similarity	0.7542	NPC315214
Intermediate Similarity	0.7541	NPC474409
Intermediate Similarity	0.754	NPC472444
Intermediate Similarity	0.754	NPC133306
Intermediate Similarity	0.7527	NPC472105
Intermediate Similarity	0.7527	NPC187827
Intermediate Similarity	0.7526	NPC246700
Intermediate Similarity	0.7526	NPC128751
Intermediate Similarity	0.7525	NPC165349
Intermediate Similarity	0.7525	NPC470500
Intermediate Similarity	0.7525	NPC118832
Intermediate Similarity	0.7525	NPC329708
Intermediate Similarity	0.7525	NPC47059
Intermediate Similarity	0.7525	NPC475070
Intermediate Similarity	0.7525	NPC274291
Intermediate Similarity	0.7525	NPC264166
Intermediate Similarity	0.7513	NPC314573
Intermediate Similarity	0.75	NPC62069
Intermediate Similarity	0.75	NPC204717
Intermediate Similarity	0.75	NPC159319
Intermediate Similarity	0.75	NPC471598
Intermediate Similarity	0.75	NPC32028
Intermediate Similarity	0.75	NPC99666
Intermediate Similarity	0.7487	NPC106833
Intermediate Similarity	0.7487	NPC95783
Intermediate Similarity	0.7487	NPC469497
Intermediate Similarity	0.7474	NPC46580
Intermediate Similarity	0.7473	NPC270009
Intermediate Similarity	0.7473	NPC88363
Intermediate Similarity	0.746	NPC94943
Intermediate Similarity	0.746	NPC62510
Intermediate Similarity	0.7459	NPC471178
Intermediate Similarity	0.7449	NPC476167
Intermediate Similarity	0.7447	NPC472110
Intermediate Similarity	0.7447	NPC220765
Intermediate Similarity	0.7447	NPC139291
Intermediate Similarity	0.7447	NPC472109
Intermediate Similarity	0.7447	NPC472108
Intermediate Similarity	0.7446	NPC472123
Intermediate Similarity	0.7442	NPC470394
Intermediate Similarity	0.7442	NPC470404
Intermediate Similarity	0.7442	NPC470403
Intermediate Similarity	0.7433	NPC15840
Intermediate Similarity	0.7432	NPC314940
Intermediate Similarity	0.7432	NPC473764
Intermediate Similarity	0.7419	NPC293472
Intermediate Similarity	0.7416	NPC285469
Intermediate Similarity	0.7407	NPC190007
Intermediate Similarity	0.7405	NPC472586
Intermediate Similarity	0.7401	NPC26872
Intermediate Similarity	0.7398	NPC306376
Intermediate Similarity	0.7398	NPC192315
Intermediate Similarity	0.7394	NPC192270
Intermediate Similarity	0.7389	NPC81229
Intermediate Similarity	0.7389	NPC255229
Intermediate Similarity	0.7387	NPC475774
Intermediate Similarity	0.7385	NPC472193
Intermediate Similarity	0.7376	NPC476116
Intermediate Similarity	0.7374	NPC129721
Intermediate Similarity	0.7368	NPC42591
Intermediate Similarity	0.7366	NPC121903
Intermediate Similarity	0.7366	NPC288943
Intermediate Similarity	0.736	NPC470507
Intermediate Similarity	0.7356	NPC470395
Intermediate Similarity	0.7354	NPC212535
Intermediate Similarity	0.7351	NPC313791
Intermediate Similarity	0.7348	NPC471177
Intermediate Similarity	0.7348	NPC177404
Intermediate Similarity	0.7348	NPC124542
Intermediate Similarity	0.7348	NPC59779
Intermediate Similarity	0.7347	NPC153042
Intermediate Similarity	0.7344	NPC183805
Intermediate Similarity	0.7337	NPC211813
Intermediate Similarity	0.733	NPC194040
Intermediate Similarity	0.733	NPC330009
Intermediate Similarity	0.733	NPC469928
Intermediate Similarity	0.7323	NPC329793
Intermediate Similarity	0.7323	NPC329747
Intermediate Similarity	0.732	NPC324149
Intermediate Similarity	0.7317	NPC478074
Intermediate Similarity	0.7316	NPC320394
Intermediate Similarity	0.7312	NPC303225
Intermediate Similarity	0.7311	NPC470126
Intermediate Similarity	0.7308	NPC476118
Intermediate Similarity	0.7302	NPC113626
Intermediate Similarity	0.73	NPC223427
Intermediate Similarity	0.73	NPC53144
Intermediate Similarity	0.73	NPC200836
Intermediate Similarity	0.7296	NPC251090
Intermediate Similarity	0.7282	NPC279401
Intermediate Similarity	0.7282	NPC79293
Intermediate Similarity	0.7278	NPC26850
Intermediate Similarity	0.7277	NPC241025
Intermediate Similarity	0.7277	NPC253580
Intermediate Similarity	0.7273	NPC128823
Intermediate Similarity	0.7268	NPC470508
Intermediate Similarity	0.7267	NPC280853
Intermediate Similarity	0.7264	NPC214142
Intermediate Similarity	0.7263	NPC48938
Intermediate Similarity	0.7263	NPC176127
Intermediate Similarity	0.7263	NPC207726
Intermediate Similarity	0.7259	NPC70956
Intermediate Similarity	0.7259	NPC243834
Intermediate Similarity	0.7259	NPC77555
Intermediate Similarity	0.7253	NPC16667
Intermediate Similarity	0.7246	NPC74969
Intermediate Similarity	0.7245	NPC276517
Intermediate Similarity	0.7243	NPC280548
Intermediate Similarity	0.7234	NPC184964
Intermediate Similarity	0.7234	NPC96890
Intermediate Similarity	0.7232	NPC37548
Intermediate Similarity	0.723	NPC261251
Intermediate Similarity	0.7225	NPC245657
Intermediate Similarity	0.7225	NPC84478
Intermediate Similarity	0.7225	NPC285016
Intermediate Similarity	0.7222	NPC472284
Intermediate Similarity	0.7222	NPC102008
Intermediate Similarity	0.7213	NPC473057
Intermediate Similarity	0.7213	NPC311276
Intermediate Similarity	0.7213	NPC102423
Intermediate Similarity	0.7209	NPC471596
Intermediate Similarity	0.7208	NPC242209
Intermediate Similarity	0.7204	NPC252590
Intermediate Similarity	0.7202	NPC472323
Intermediate Similarity	0.7202	NPC66083
Intermediate Similarity	0.7196	NPC100547
Intermediate Similarity	0.7194	NPC307963
Intermediate Similarity	0.7194	NPC106937
Intermediate Similarity	0.719	NPC132642
Intermediate Similarity	0.7186	NPC32200
Intermediate Similarity	0.7183	NPC24370
Intermediate Similarity	0.7183	NPC319232
Intermediate Similarity	0.7172	NPC474188
Intermediate Similarity	0.7172	NPC156704
Intermediate Similarity	0.7164	NPC470678
Intermediate Similarity	0.7163	NPC322135
Intermediate Similarity	0.7163	NPC477110
Intermediate Similarity	0.7163	NPC223409
Intermediate Similarity	0.7163	NPC95240
Intermediate Similarity	0.7163	NPC183407
Intermediate Similarity	0.715	NPC34580
Intermediate Similarity	0.715	NPC124920
Intermediate Similarity	0.715	NPC45459
Intermediate Similarity	0.715	NPC478077
Intermediate Similarity	0.715	NPC118559
Intermediate Similarity	0.715	NPC315491
Intermediate Similarity	0.715	NPC304307
Intermediate Similarity	0.7143	NPC476121
Intermediate Similarity	0.7143	NPC230869
Intermediate Similarity	0.7143	NPC67056
Intermediate Similarity	0.7143	NPC476124
Intermediate Similarity	0.7135	NPC49954
Intermediate Similarity	0.7135	NPC474561
Intermediate Similarity	0.7135	NPC54988
Intermediate Similarity	0.7135	NPC187951
Intermediate Similarity	0.713	NPC14288

Drug Structure

NPD2383 OpenBabel08211702172D 29 31 0 0 1 0 0 0 0 0999 V2000 -2.8255 -3.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -3.2024 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -2.3364 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -2.9945 0.0000 C 0 0 2 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 -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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.5933 0.0000 C 0 0 2 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 -4.5856 -0.6151 0.0000 C 0 0 2 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 -5.5366 -0.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2057 0.4370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2276 0.6450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2798 -0.9752 0.0000 F 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 -3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 0.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0503 1.0322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 1 1 6 0 0 0 8 25 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 16 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 6 0 0 0 13 25 1 0 0 0 0 14 24 2 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 6 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001313
DrugBank	DB05234
ChEMBL	CHEMBL467888
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16750192
ChEBI
CAS Number

Drug Properties

Molecular Weight	394.11
ALogP	0.6129
MLogP	2.23
XLogP	4.823
HDA	3
HBD	2
Rotatable Bonds	13
TPSA	56.59
RO5 Violation	0