NPASS drugs

Drug Information

Drug ID:	NPD6492
Drug Name:	Azd2624
Molecular Formula:	C26H25N3O3S
Canonical SMILES:	CC[C@@H](c1ccccc1)N=C(c1c(NS(=O)(=O)C)c(nc2c1cccc2)c1ccccc1)O
Standard InCHI:	InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1
Standard InCHIKey:	QYTBBBAHNIWFOD-NRFANRHFSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6492

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	296
0.1-0.2	1847
0.2-0.3	10218
0.3-0.4	11567
0.4-0.5	3712
0.5-0.6	1838
0.6-0.7	1234
0.7-0.8	177
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	0.8323	NPC288445
Intermediate Similarity	0.7722	NPC472294
Intermediate Similarity	0.7709	NPC314394
Intermediate Similarity	0.7684	NPC203754
Intermediate Similarity	0.7684	NPC150048
Intermediate Similarity	0.7667	NPC48938
Intermediate Similarity	0.763	NPC476118
Intermediate Similarity	0.76	NPC317430
Intermediate Similarity	0.7571	NPC472123
Intermediate Similarity	0.7569	NPC243058
Intermediate Similarity	0.7552	NPC475070
Intermediate Similarity	0.7544	NPC141353
Intermediate Similarity	0.7542	NPC326575
Intermediate Similarity	0.754	NPC195314
Intermediate Similarity	0.7527	NPC324149
Intermediate Similarity	0.7526	NPC249040
Intermediate Similarity	0.7514	NPC158129
Intermediate Similarity	0.7514	NPC131718
Intermediate Similarity	0.7472	NPC34508
Intermediate Similarity	0.7456	NPC37548
Intermediate Similarity	0.7446	NPC90415
Intermediate Similarity	0.7442	NPC285469
Intermediate Similarity	0.7432	NPC203635
Intermediate Similarity	0.741	NPC60553
Intermediate Similarity	0.7409	NPC223427
Intermediate Similarity	0.7403	NPC133261
Intermediate Similarity	0.7401	NPC44161
Intermediate Similarity	0.7391	NPC476319
Intermediate Similarity	0.7389	NPC472122
Intermediate Similarity	0.7389	NPC24594
Intermediate Similarity	0.7377	NPC472109
Intermediate Similarity	0.7377	NPC472108
Intermediate Similarity	0.7377	NPC139291
Intermediate Similarity	0.7377	NPC472110
Intermediate Similarity	0.7371	NPC470500
Intermediate Similarity	0.7368	NPC474188
Intermediate Similarity	0.736	NPC5145
Intermediate Similarity	0.7353	NPC187951
Intermediate Similarity	0.7348	NPC219848
Intermediate Similarity	0.7348	NPC293472
Intermediate Similarity	0.7337	NPC284678
Intermediate Similarity	0.733	NPC474916
Intermediate Similarity	0.733	NPC102423
Intermediate Similarity	0.733	NPC159319
Intermediate Similarity	0.7314	NPC255229
Intermediate Similarity	0.7314	NPC81229
Intermediate Similarity	0.7308	NPC270009
Intermediate Similarity	0.7308	NPC472443
Intermediate Similarity	0.7308	NPC256268
Intermediate Similarity	0.7303	NPC63751
Intermediate Similarity	0.7299	NPC26850
Intermediate Similarity	0.7293	NPC56618
Intermediate Similarity	0.7293	NPC134586
Intermediate Similarity	0.7283	NPC470507
Intermediate Similarity	0.7283	NPC38736
Intermediate Similarity	0.7283	NPC19679
Intermediate Similarity	0.7283	NPC207726
Intermediate Similarity	0.7282	NPC470505
Intermediate Similarity	0.7278	NPC313791
Intermediate Similarity	0.7273	NPC315214
Intermediate Similarity	0.7273	NPC16667
Intermediate Similarity	0.7273	NPC47298
Intermediate Similarity	0.7268	NPC472105
Intermediate Similarity	0.7268	NPC187827
Intermediate Similarity	0.7258	NPC314573
Intermediate Similarity	0.7253	NPC211997
Intermediate Similarity	0.724	NPC212213
Intermediate Similarity	0.7238	NPC329688
Intermediate Similarity	0.7238	NPC189812
Intermediate Similarity	0.7232	NPC32028
Intermediate Similarity	0.7228	NPC304926
Intermediate Similarity	0.7228	NPC192270
Intermediate Similarity	0.7228	NPC476041
Intermediate Similarity	0.7222	NPC476116
Intermediate Similarity	0.7219	NPC242556
Intermediate Similarity	0.7213	NPC232340
Intermediate Similarity	0.7213	NPC72980
Intermediate Similarity	0.7204	NPC15102
Intermediate Similarity	0.7204	NPC473189
Intermediate Similarity	0.7189	NPC472444
Intermediate Similarity	0.7182	NPC474409
Intermediate Similarity	0.7182	NPC259545
Intermediate Similarity	0.7174	NPC15840
Intermediate Similarity	0.7167	NPC126481
Intermediate Similarity	0.7159	NPC67056
Intermediate Similarity	0.7158	NPC59269
Intermediate Similarity	0.7158	NPC99666
Intermediate Similarity	0.7157	NPC193267
Intermediate Similarity	0.7157	NPC213530
Intermediate Similarity	0.7151	NPC49954
Intermediate Similarity	0.7151	NPC474561
Intermediate Similarity	0.7151	NPC190007
Intermediate Similarity	0.715	NPC265576
Intermediate Similarity	0.715	NPC98371
Intermediate Similarity	0.715	NPC313884
Intermediate Similarity	0.7143	NPC115611
Intermediate Similarity	0.7143	NPC469470
Intermediate Similarity	0.7143	NPC469501
Intermediate Similarity	0.7143	NPC278451
Intermediate Similarity	0.7135	NPC205403
Intermediate Similarity	0.7126	NPC469760
Intermediate Similarity	0.7126	NPC469786
Intermediate Similarity	0.7126	NPC73952
Intermediate Similarity	0.7126	NPC469763
Intermediate Similarity	0.7126	NPC469765
Intermediate Similarity	0.7126	NPC25008
Intermediate Similarity	0.7126	NPC26872
Intermediate Similarity	0.7126	NPC259644
Intermediate Similarity	0.712	NPC88363
Intermediate Similarity	0.7115	NPC54102
Intermediate Similarity	0.7115	NPC162689
Intermediate Similarity	0.7114	NPC294620
Intermediate Similarity	0.7113	NPC476167
Intermediate Similarity	0.7113	NPC32200
Intermediate Similarity	0.7112	NPC94943
Intermediate Similarity	0.7111	NPC154293
Intermediate Similarity	0.7108	NPC325252
Intermediate Similarity	0.7107	NPC314648
Intermediate Similarity	0.7104	NPC288785
Intermediate Similarity	0.7098	NPC141454
Intermediate Similarity	0.7088	NPC471294
Intermediate Similarity	0.7086	NPC70922
Intermediate Similarity	0.7086	NPC211572
Intermediate Similarity	0.7086	NPC75540
Intermediate Similarity	0.7086	NPC212376
Intermediate Similarity	0.7086	NPC80597
Intermediate Similarity	0.7085	NPC477111
Intermediate Similarity	0.7083	NPC88097
Intermediate Similarity	0.7079	NPC177404
Intermediate Similarity	0.7079	NPC282231
Intermediate Similarity	0.7072	NPC280548
Intermediate Similarity	0.7071	NPC472111
Intermediate Similarity	0.7066	NPC314102
Intermediate Similarity	0.7066	NPC251722
Intermediate Similarity	0.7065	NPC248454
Intermediate Similarity	0.7065	NPC283152
Intermediate Similarity	0.7063	NPC122718
Intermediate Similarity	0.7062	NPC192315
Intermediate Similarity	0.7062	NPC135141
Intermediate Similarity	0.7062	NPC102008
Intermediate Similarity	0.7062	NPC239954
Intermediate Similarity	0.7062	NPC92796
Intermediate Similarity	0.7059	NPC20144
Intermediate Similarity	0.7056	NPC160105
Intermediate Similarity	0.7056	NPC98187
Intermediate Similarity	0.7053	NPC95783
Intermediate Similarity	0.7052	NPC124005
Intermediate Similarity	0.7051	NPC81561
Intermediate Similarity	0.7049	NPC312872
Intermediate Similarity	0.7049	NPC472586
Intermediate Similarity	0.7048	NPC198988
Intermediate Similarity	0.7043	NPC477891
Intermediate Similarity	0.7041	NPC284635
Intermediate Similarity	0.7039	NPC311276
Intermediate Similarity	0.7039	NPC194640
Intermediate Similarity	0.7031	NPC198673
Intermediate Similarity	0.703	NPC184437
Intermediate Similarity	0.7029	NPC325903
Intermediate Similarity	0.7027	NPC219336
Intermediate Similarity	0.7022	NPC229173
Intermediate Similarity	0.7022	NPC279918
Intermediate Similarity	0.7022	NPC322644
Intermediate Similarity	0.7022	NPC25899
Intermediate Similarity	0.7021	NPC314002
Intermediate Similarity	0.7015	NPC475422
Intermediate Similarity	0.7011	NPC288943
Intermediate Similarity	0.7011	NPC105818
Intermediate Similarity	0.7011	NPC24678
Intermediate Similarity	0.701	NPC183407
Intermediate Similarity	0.7006	NPC299594
Intermediate Similarity	0.7006	NPC129721
Intermediate Similarity	0.7006	NPC469762
Intermediate Similarity	0.7005	NPC211813
Intermediate Similarity	0.7005	NPC212535
Intermediate Similarity	0.7	NPC246700
Intermediate Similarity	0.7	NPC470508
Intermediate Similarity	0.7	NPC46413
Intermediate Similarity	0.7	NPC128751
Remote Similarity	0.6995	NPC314603
Remote Similarity	0.6995	NPC471080
Remote Similarity	0.6995	NPC469592
Remote Similarity	0.6995	NPC208060
Remote Similarity	0.6994	NPC470111
Remote Similarity	0.6989	NPC476219
Remote Similarity	0.6989	NPC471458
Remote Similarity	0.6989	NPC198339
Remote Similarity	0.6989	NPC478032
Remote Similarity	0.6987	NPC148140
Remote Similarity	0.6985	NPC475288
Remote Similarity	0.6985	NPC475841
Remote Similarity	0.6985	NPC474145
Remote Similarity	0.6984	NPC478077
Remote Similarity	0.6984	NPC171171
Remote Similarity	0.6983	NPC471177
Remote Similarity	0.6983	NPC59779
Remote Similarity	0.6983	NPC124542
Remote Similarity	0.6977	NPC470440
Remote Similarity	0.6974	NPC168911
Remote Similarity	0.6973	NPC15573
Remote Similarity	0.6973	NPC183662

Drug Structure

NPD6492 OpenBabel08211710072D 35 38 0 0 1 0 0 0 0 0999 V2000 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 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 -0.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 33 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 22 2 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 3 1 6 0 0 0 21 28 1 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 29 1 0 0 0 0 26 28 2 3 0 0 0 26 30 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 31 33 2 0 0 0 0 32 33 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000464
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23649245
ChEBI
CAS Number

Drug Properties

Molecular Weight	459.16
ALogP	-1.315
MLogP	3.55
XLogP	8.63
HDA	6
HBD	2
Rotatable Bonds	10
TPSA	100.03
RO5 Violation	1