NPASS drugs

Drug Information

Drug ID:	NPD4845
Drug Name:	AWD-12-281 (inhaled), elbion/GlaxoSmithKline
Molecular Formula:	C22H14Cl2FN3O3
Canonical SMILES:	O=C(c1cn(c2c1cc(O)cc2)Cc1ccc(cc1)F)C(=O)N=c1c(Cl)c[nH]cc1Cl
Standard InCHI:	InChI=1S/C22H14Cl2FN3O3/c23-17-8-26-9-18(24)20(17)27-22(31)21(30)16-11-28(10-12-1-3-13(25)4-2-12)19-6-5-14(29)7-15(16)19/h1-9,11,29H,10H2,(H,26,27,31)
Standard InCHIKey:	DPHDSIQHVGSITN-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4845

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	434
0.1-0.2	2667
0.2-0.3	9801
0.3-0.4	6433
0.4-0.5	8390
0.5-0.6	1615
0.6-0.7	1335
0.7-0.8	204
0.8-0.85	10
0.85-0.9	1
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
High Similarity	0.8768	NPC276657
Intermediate Similarity	0.8436	NPC219087
Intermediate Similarity	0.8421	NPC171787
Intermediate Similarity	0.8371	NPC207686
Intermediate Similarity	0.8259	NPC477549
Intermediate Similarity	0.8119	NPC74360
Intermediate Similarity	0.8086	NPC213308
Intermediate Similarity	0.8028	NPC27041
Intermediate Similarity	0.8009	NPC211813
Intermediate Similarity	0.8	NPC45459
Intermediate Similarity	0.8	NPC315491
Intermediate Similarity	0.7944	NPC270918
Intermediate Similarity	0.7917	NPC309845
Intermediate Similarity	0.7909	NPC264285
Intermediate Similarity	0.7864	NPC469727
Intermediate Similarity	0.7837	NPC99666
Intermediate Similarity	0.7821	NPC178858
Intermediate Similarity	0.7788	NPC61038
Intermediate Similarity	0.7778	NPC183777
Intermediate Similarity	0.7773	NPC473814
Intermediate Similarity	0.7773	NPC90229
Intermediate Similarity	0.7773	NPC78767
Intermediate Similarity	0.7762	NPC93390
Intermediate Similarity	0.7731	NPC175602
Intermediate Similarity	0.7718	NPC314002
Intermediate Similarity	0.7707	NPC220765
Intermediate Similarity	0.7689	NPC77555
Intermediate Similarity	0.7689	NPC156704
Intermediate Similarity	0.7689	NPC16352
Intermediate Similarity	0.7686	NPC477112
Intermediate Similarity	0.7682	NPC110182
Intermediate Similarity	0.7681	NPC171171
Intermediate Similarity	0.7679	NPC14686
Intermediate Similarity	0.7678	NPC276517
Intermediate Similarity	0.7672	NPC15801
Intermediate Similarity	0.767	NPC204717
Intermediate Similarity	0.7658	NPC322064
Intermediate Similarity	0.7647	NPC207866
Intermediate Similarity	0.7634	NPC269270
Intermediate Similarity	0.763	NPC473821
Intermediate Similarity	0.7628	NPC471944
Intermediate Similarity	0.7615	NPC88008
Intermediate Similarity	0.7615	NPC53344
Intermediate Similarity	0.7611	NPC220851
Intermediate Similarity	0.7606	NPC74153
Intermediate Similarity	0.7586	NPC97902
Intermediate Similarity	0.7577	NPC229893
Intermediate Similarity	0.7576	NPC279189
Intermediate Similarity	0.7576	NPC200553
Intermediate Similarity	0.757	NPC131887
Intermediate Similarity	0.756	NPC278434
Intermediate Similarity	0.7558	NPC53144
Intermediate Similarity	0.7558	NPC200836
Intermediate Similarity	0.7534	NPC193238
Intermediate Similarity	0.7524	NPC221873
Intermediate Similarity	0.7512	NPC184964
Intermediate Similarity	0.75	NPC216369
Intermediate Similarity	0.7488	NPC474916
Intermediate Similarity	0.7488	NPC154339
Intermediate Similarity	0.7479	NPC162002
Intermediate Similarity	0.7478	NPC478078
Intermediate Similarity	0.7478	NPC157931
Intermediate Similarity	0.7477	NPC9894
Intermediate Similarity	0.7477	NPC476098
Intermediate Similarity	0.7455	NPC237740
Intermediate Similarity	0.7443	NPC475070
Intermediate Similarity	0.7442	NPC227582
Intermediate Similarity	0.7436	NPC174489
Intermediate Similarity	0.743	NPC202812
Intermediate Similarity	0.7429	NPC74619
Intermediate Similarity	0.7421	NPC82548
Intermediate Similarity	0.7399	NPC294375
Intermediate Similarity	0.7383	NPC267343
Intermediate Similarity	0.7373	NPC26641
Intermediate Similarity	0.7366	NPC471193
Intermediate Similarity	0.7366	NPC471194
Intermediate Similarity	0.7364	NPC472259
Intermediate Similarity	0.7362	NPC253675
Intermediate Similarity	0.7359	NPC319232
Intermediate Similarity	0.7359	NPC24370
Intermediate Similarity	0.7354	NPC85273
Intermediate Similarity	0.7352	NPC57398
Intermediate Similarity	0.7345	NPC469928
Intermediate Similarity	0.7339	NPC252338
Intermediate Similarity	0.7339	NPC326363
Intermediate Similarity	0.7333	NPC208522
Intermediate Similarity	0.7324	NPC83111
Intermediate Similarity	0.7321	NPC72956
Intermediate Similarity	0.7321	NPC82370
Intermediate Similarity	0.7318	NPC134848
Intermediate Similarity	0.7314	NPC91868
Intermediate Similarity	0.7314	NPC63971
Intermediate Similarity	0.7313	NPC472285
Intermediate Similarity	0.7311	NPC37152
Intermediate Similarity	0.7311	NPC46580
Intermediate Similarity	0.73	NPC235685
Intermediate Similarity	0.73	NPC184225
Intermediate Similarity	0.7299	NPC295158
Intermediate Similarity	0.729	NPC476460
Intermediate Similarity	0.7289	NPC6865
Intermediate Similarity	0.7289	NPC153980
Intermediate Similarity	0.7288	NPC182222
Intermediate Similarity	0.7277	NPC5145
Intermediate Similarity	0.7277	NPC49547
Intermediate Similarity	0.7273	NPC271792
Intermediate Similarity	0.7269	NPC101350
Intermediate Similarity	0.7253	NPC74575
Intermediate Similarity	0.7251	NPC477003
Intermediate Similarity	0.7248	NPC306376
Intermediate Similarity	0.7241	NPC476818
Intermediate Similarity	0.7222	NPC307963
Intermediate Similarity	0.722	NPC142385
Intermediate Similarity	0.722	NPC283117
Intermediate Similarity	0.7217	NPC472099
Intermediate Similarity	0.7215	NPC81535
Intermediate Similarity	0.7215	NPC325976
Intermediate Similarity	0.721	NPC470018
Intermediate Similarity	0.7209	NPC138370
Intermediate Similarity	0.72	NPC470020
Intermediate Similarity	0.7198	NPC122436
Intermediate Similarity	0.7197	NPC41679
Intermediate Similarity	0.7196	NPC32771
Intermediate Similarity	0.7193	NPC471192
Intermediate Similarity	0.719	NPC78609
Intermediate Similarity	0.7189	NPC146724
Intermediate Similarity	0.7181	NPC266931
Intermediate Similarity	0.7177	NPC111275
Intermediate Similarity	0.7177	NPC284775
Intermediate Similarity	0.7176	NPC324149
Intermediate Similarity	0.7175	NPC45190
Intermediate Similarity	0.7175	NPC300156
Intermediate Similarity	0.7173	NPC323752
Intermediate Similarity	0.7161	NPC119006
Intermediate Similarity	0.7156	NPC242209
Intermediate Similarity	0.7156	NPC251090
Intermediate Similarity	0.7155	NPC28945
Intermediate Similarity	0.7149	NPC246381
Intermediate Similarity	0.7143	NPC323969
Intermediate Similarity	0.7143	NPC321428
Intermediate Similarity	0.7143	NPC55772
Intermediate Similarity	0.7136	NPC74413
Intermediate Similarity	0.7136	NPC280714
Intermediate Similarity	0.7131	NPC196718
Intermediate Similarity	0.713	NPC92111
Intermediate Similarity	0.7124	NPC124086
Intermediate Similarity	0.7118	NPC476161
Intermediate Similarity	0.7117	NPC470678
Intermediate Similarity	0.7117	NPC476073
Intermediate Similarity	0.7116	NPC296527
Intermediate Similarity	0.7112	NPC473317
Intermediate Similarity	0.7111	NPC86834
Intermediate Similarity	0.7111	NPC210828
Intermediate Similarity	0.7111	NPC39679
Intermediate Similarity	0.711	NPC326634
Intermediate Similarity	0.7108	NPC63109
Intermediate Similarity	0.7107	NPC171393
Intermediate Similarity	0.7107	NPC72905
Intermediate Similarity	0.7107	NPC295452
Intermediate Similarity	0.7106	NPC257851
Intermediate Similarity	0.7105	NPC236668
Intermediate Similarity	0.7105	NPC477610
Intermediate Similarity	0.7103	NPC132385
Intermediate Similarity	0.7101	NPC220852
Intermediate Similarity	0.7101	NPC172222
Intermediate Similarity	0.7098	NPC477113
Intermediate Similarity	0.7093	NPC23294
Intermediate Similarity	0.7091	NPC67288
Intermediate Similarity	0.7087	NPC304926
Intermediate Similarity	0.7087	NPC476041
Intermediate Similarity	0.7083	NPC76748
Intermediate Similarity	0.7083	NPC285343
Intermediate Similarity	0.708	NPC476116
Intermediate Similarity	0.7076	NPC66777
Intermediate Similarity	0.7076	NPC194740
Intermediate Similarity	0.7076	NPC471762
Intermediate Similarity	0.7074	NPC146976
Intermediate Similarity	0.7074	NPC118228
Intermediate Similarity	0.707	NPC206186
Intermediate Similarity	0.7064	NPC304203
Intermediate Similarity	0.7062	NPC164340
Intermediate Similarity	0.7062	NPC88363
Intermediate Similarity	0.7061	NPC12344
Intermediate Similarity	0.7061	NPC161801
Intermediate Similarity	0.7059	NPC102593
Intermediate Similarity	0.7056	NPC282103
Intermediate Similarity	0.7056	NPC241025
Intermediate Similarity	0.7048	NPC303951
Intermediate Similarity	0.7048	NPC471304
Intermediate Similarity	0.7045	NPC67401
Intermediate Similarity	0.7042	NPC35042
Intermediate Similarity	0.704	NPC260900
Intermediate Similarity	0.704	NPC475746
Intermediate Similarity	0.704	NPC258048
Intermediate Similarity	0.7039	NPC60621
Intermediate Similarity	0.7035	NPC477111
Intermediate Similarity	0.7021	NPC125597
Intermediate Similarity	0.7018	NPC56170
Intermediate Similarity	0.7014	NPC472284
Intermediate Similarity	0.7014	NPC192315
Intermediate Similarity	0.7013	NPC293151

Drug Structure

NPD4845 OpenBabel08211706322D 33 36 0 0 0 0 0 0 0 0999 V2000 -1.1756 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 -2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 -1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -1.1636 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 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7579 -2.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 -2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -2.6636 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.3364 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 -3.1315 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -2.1636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -0.6636 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 2.5074 -3.0955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -2.6636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -4.0465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 12 2 0 0 0 0 2 4 2 0 0 0 0 2 12 1 0 0 0 0 3 13 2 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 19 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 17 2 0 0 0 0 8 26 1 0 0 0 0 9 18 2 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 16 2 0 0 0 0 11 28 1 0 0 0 0 13 25 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 28 1 0 0 0 0 20 27 2 0 0 0 0 21 22 1 0 0 0 0 21 30 2 0 0 0 0 22 27 1 0 0 0 0 22 31 2 0 0 0 0 26 32 1 0 0 0 0 29 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015160
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	457.04
ALogP	-0.8843
MLogP	2.89
XLogP	4.622
HDA	5
HBD	2
Rotatable Bonds	9
TPSA	83.69
RO5 Violation	0