NPASS drugs

Drug Information

Drug ID:	NPD6176
Drug Name:	Turofexorate Isopropyl
Molecular Formula:	C25H24F2N2O3
Canonical SMILES:	CC(OC(=O)C1=CN(CC(c2c1[nH]c1c2cccc1)(C)C)C(=O)c1ccc(c(c1)F)F)C
Standard InCHI:	InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
Standard InCHIKey:	INASOKQDNHHMRE-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6176

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	259
0.1-0.2	1294
0.2-0.3	5969
0.3-0.4	13959
0.4-0.5	6167
0.5-0.6	1547
0.6-0.7	1386
0.7-0.8	302
0.8-0.85	7
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	0.8421	NPC55493
Intermediate Similarity	0.8227	NPC477979
Intermediate Similarity	0.81	NPC277350
Intermediate Similarity	0.8081	NPC471944
Intermediate Similarity	0.8071	NPC241024
Intermediate Similarity	0.8031	NPC329858
Intermediate Similarity	0.801	NPC472293
Intermediate Similarity	0.799	NPC138370
Intermediate Similarity	0.798	NPC472296
Intermediate Similarity	0.798	NPC472297
Intermediate Similarity	0.7949	NPC472292
Intermediate Similarity	0.794	NPC214428
Intermediate Similarity	0.7938	NPC314333
Intermediate Similarity	0.7919	NPC79356
Intermediate Similarity	0.7919	NPC102592
Intermediate Similarity	0.7876	NPC160381
Intermediate Similarity	0.7817	NPC472210
Intermediate Similarity	0.7817	NPC247735
Intermediate Similarity	0.7817	NPC81802
Intermediate Similarity	0.7817	NPC472295
Intermediate Similarity	0.7817	NPC269886
Intermediate Similarity	0.7778	NPC474121
Intermediate Similarity	0.7778	NPC19692
Intermediate Similarity	0.7778	NPC220151
Intermediate Similarity	0.7772	NPC162730
Intermediate Similarity	0.7767	NPC123839
Intermediate Similarity	0.7732	NPC133003
Intermediate Similarity	0.7704	NPC102338
Intermediate Similarity	0.7704	NPC111602
Intermediate Similarity	0.7704	NPC63199
Intermediate Similarity	0.7704	NPC196251
Intermediate Similarity	0.7685	NPC474116
Intermediate Similarity	0.767	NPC266249
Intermediate Similarity	0.7635	NPC300183
Intermediate Similarity	0.7621	NPC243850
Intermediate Similarity	0.7602	NPC17273
Intermediate Similarity	0.7602	NPC141612
Intermediate Similarity	0.7602	NPC135601
Intermediate Similarity	0.7586	NPC254240
Intermediate Similarity	0.7586	NPC128265
Intermediate Similarity	0.7586	NPC312870
Intermediate Similarity	0.7586	NPC199851
Intermediate Similarity	0.7586	NPC294909
Intermediate Similarity	0.7576	NPC324091
Intermediate Similarity	0.7574	NPC67288
Intermediate Similarity	0.7565	NPC213468
Intermediate Similarity	0.7563	NPC278434
Intermediate Similarity	0.7562	NPC245916
Intermediate Similarity	0.7551	NPC282103
Intermediate Similarity	0.7548	NPC478158
Intermediate Similarity	0.7538	NPC476460
Intermediate Similarity	0.7538	NPC470205
Intermediate Similarity	0.7536	NPC478157
Intermediate Similarity	0.7526	NPC471943
Intermediate Similarity	0.7524	NPC118940
Intermediate Similarity	0.7524	NPC132539
Intermediate Similarity	0.7513	NPC470509
Intermediate Similarity	0.75	NPC21429
Intermediate Similarity	0.75	NPC477003
Intermediate Similarity	0.7488	NPC82053
Intermediate Similarity	0.7465	NPC312645
Intermediate Similarity	0.7464	NPC469743
Intermediate Similarity	0.7463	NPC267343
Intermediate Similarity	0.7443	NPC471762
Intermediate Similarity	0.7442	NPC323969
Intermediate Similarity	0.7441	NPC475778
Intermediate Similarity	0.7431	NPC319232
Intermediate Similarity	0.7431	NPC24370
Intermediate Similarity	0.743	NPC96321
Intermediate Similarity	0.743	NPC473041
Intermediate Similarity	0.7427	NPC476874
Intermediate Similarity	0.7423	NPC284775
Intermediate Similarity	0.7423	NPC28848
Intermediate Similarity	0.7423	NPC14325
Intermediate Similarity	0.7418	NPC36405
Intermediate Similarity	0.7413	NPC67551
Intermediate Similarity	0.7413	NPC472113
Intermediate Similarity	0.7407	NPC8104
Intermediate Similarity	0.7406	NPC472291
Intermediate Similarity	0.7404	NPC471191
Intermediate Similarity	0.7402	NPC52557
Intermediate Similarity	0.74	NPC154339
Intermediate Similarity	0.74	NPC472112
Intermediate Similarity	0.7397	NPC157931
Intermediate Similarity	0.7391	NPC165599
Intermediate Similarity	0.7371	NPC84347
Intermediate Similarity	0.7368	NPC4687
Intermediate Similarity	0.7364	NPC311906
Intermediate Similarity	0.7358	NPC153980
Intermediate Similarity	0.7358	NPC6865
Intermediate Similarity	0.735	NPC473666
Intermediate Similarity	0.7347	NPC469896
Intermediate Similarity	0.7347	NPC88110
Intermediate Similarity	0.7346	NPC234999
Intermediate Similarity	0.7343	NPC260900
Intermediate Similarity	0.7343	NPC193761
Intermediate Similarity	0.7336	NPC330009
Intermediate Similarity	0.7336	NPC469928
Intermediate Similarity	0.7336	NPC471192
Intermediate Similarity	0.7333	NPC145885
Intermediate Similarity	0.7333	NPC14113
Intermediate Similarity	0.7333	NPC84827
Intermediate Similarity	0.7333	NPC39679
Intermediate Similarity	0.733	NPC114637
Intermediate Similarity	0.7324	NPC221100
Intermediate Similarity	0.7324	NPC234078
Intermediate Similarity	0.7324	NPC89508
Intermediate Similarity	0.7321	NPC300156
Intermediate Similarity	0.7318	NPC34580
Intermediate Similarity	0.7318	NPC118559
Intermediate Similarity	0.7318	NPC257851
Intermediate Similarity	0.7318	NPC304307
Intermediate Similarity	0.7318	NPC124920
Intermediate Similarity	0.7311	NPC72956
Intermediate Similarity	0.7309	NPC284888
Intermediate Similarity	0.7306	NPC235885
Intermediate Similarity	0.7301	NPC475816
Intermediate Similarity	0.729	NPC474412
Intermediate Similarity	0.7287	NPC76982
Intermediate Similarity	0.7286	NPC474905
Intermediate Similarity	0.7286	NPC280290
Intermediate Similarity	0.7285	NPC100547
Intermediate Similarity	0.7285	NPC66777
Intermediate Similarity	0.7282	NPC151635
Intermediate Similarity	0.7282	NPC74413
Intermediate Similarity	0.7277	NPC42372
Intermediate Similarity	0.7269	NPC281049
Intermediate Similarity	0.7268	NPC34508
Intermediate Similarity	0.7264	NPC175474
Intermediate Similarity	0.7263	NPC214106
Intermediate Similarity	0.7256	NPC322064
Intermediate Similarity	0.7252	NPC95240
Intermediate Similarity	0.7252	NPC223409
Intermediate Similarity	0.7252	NPC322135
Intermediate Similarity	0.725	NPC315555
Intermediate Similarity	0.725	NPC94752
Intermediate Similarity	0.725	NPC311858
Intermediate Similarity	0.725	NPC235684
Intermediate Similarity	0.7248	NPC2395
Intermediate Similarity	0.7246	NPC195461
Intermediate Similarity	0.7246	NPC313985
Intermediate Similarity	0.7246	NPC81654
Intermediate Similarity	0.7246	NPC79129
Intermediate Similarity	0.7246	NPC249150
Intermediate Similarity	0.7246	NPC49196
Intermediate Similarity	0.7246	NPC252338
Intermediate Similarity	0.724	NPC261251
Intermediate Similarity	0.7235	NPC74360
Intermediate Similarity	0.7233	NPC474916
Intermediate Similarity	0.7232	NPC323752
Intermediate Similarity	0.7231	NPC293216
Intermediate Similarity	0.723	NPC87413
Intermediate Similarity	0.7228	NPC206967
Intermediate Similarity	0.7225	NPC317701
Intermediate Similarity	0.7225	NPC98715
Intermediate Similarity	0.7225	NPC311276
Intermediate Similarity	0.7222	NPC71037
Intermediate Similarity	0.722	NPC14288
Intermediate Similarity	0.7217	NPC477548
Intermediate Similarity	0.7204	NPC249583
Intermediate Similarity	0.7204	NPC244741
Intermediate Similarity	0.7202	NPC272174
Intermediate Similarity	0.7202	NPC78020
Intermediate Similarity	0.7196	NPC471193
Intermediate Similarity	0.7196	NPC471194
Intermediate Similarity	0.7195	NPC214142
Intermediate Similarity	0.7194	NPC267885
Intermediate Similarity	0.7188	NPC475720
Intermediate Similarity	0.7188	NPC115232
Intermediate Similarity	0.7188	NPC474192
Intermediate Similarity	0.7188	NPC321592
Intermediate Similarity	0.7188	NPC54803
Intermediate Similarity	0.7186	NPC469358
Intermediate Similarity	0.7186	NPC19679
Intermediate Similarity	0.7184	NPC141454
Intermediate Similarity	0.7184	NPC227582
Intermediate Similarity	0.7179	NPC161861
Intermediate Similarity	0.7178	NPC221873
Intermediate Similarity	0.7178	NPC321708
Intermediate Similarity	0.7176	NPC148183
Intermediate Similarity	0.7176	NPC74969
Intermediate Similarity	0.7176	NPC152768
Intermediate Similarity	0.7174	NPC470440
Intermediate Similarity	0.7172	NPC91179
Intermediate Similarity	0.7171	NPC85066
Intermediate Similarity	0.7171	NPC181502
Intermediate Similarity	0.717	NPC258062
Intermediate Similarity	0.717	NPC127677
Intermediate Similarity	0.7169	NPC474896
Intermediate Similarity	0.7168	NPC477549
Intermediate Similarity	0.7163	NPC54744
Intermediate Similarity	0.7157	NPC111275
Intermediate Similarity	0.7156	NPC323198
Intermediate Similarity	0.7156	NPC45190
Intermediate Similarity	0.7156	NPC70155
Intermediate Similarity	0.715	NPC131887
Intermediate Similarity	0.715	NPC102008
Intermediate Similarity	0.715	NPC228835
Intermediate Similarity	0.715	NPC50503
Intermediate Similarity	0.7143	NPC249428

Drug Structure

NPD6176 OpenBabel08211709092D 33 36 0 0 0 0 0 0 0 0999 V2000 -2.8410 2.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 3.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 -2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 -1.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8353 0.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6443 0.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8172 -0.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 1.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1692 -0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2412 2.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9217 0.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5397 -0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6262 -1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1127 0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 -1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3488 -1.4056 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5217 -2.2191 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 -3.1991 0.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 1.6729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 2.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 16 2 0 0 0 0 8 20 2 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 12 29 1 0 0 0 0 13 25 1 0 0 0 0 13 29 1 0 0 0 0 14 32 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 2 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001781
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10026128
ChEBI
CAS Number

Drug Properties

Molecular Weight	438.18
ALogP	0.5423
MLogP	3.44
XLogP	6.206
HDA	5
HBD	1
Rotatable Bonds	11
TPSA	62.4
RO5 Violation	1