NPASS drugs

Drug Information

Drug ID:	NPD6988
Drug Name:	Azd-4769
Molecular Formula:	C28H27NO3S
Canonical SMILES:	OC(=O)CSC(c1ccc(cc1)OCc1ccc2c(n1)cccc2)CCCc1ccccc1
Standard InCHI:	InChI=1S/C28H27NO3S/c30-28(31)20-33-27(12-6-9-21-7-2-1-3-8-21)23-14-17-25(18-15-23)32-19-24-16-13-22-10-4-5-11-26(22)29-24/h1-5,7-8,10-11,13-18,27H,6,9,12,19-20H2,(H,30,31)
Standard InCHIKey:	JOIXGLLMSDPZDN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6988

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	260
0.1-0.2	1718
0.2-0.3	9592
0.3-0.4	3086
0.4-0.5	11543
0.5-0.6	3656
0.6-0.7	925
0.7-0.8	108
0.8-0.85	2
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	0.8033	NPC312872
Intermediate Similarity	0.8023	NPC26850
Intermediate Similarity	0.7853	NPC26872
Intermediate Similarity	0.7849	NPC283152
Intermediate Similarity	0.7845	NPC118511
Intermediate Similarity	0.7819	NPC206201
Intermediate Similarity	0.7778	NPC470586
Intermediate Similarity	0.7749	NPC204385
Intermediate Similarity	0.7672	NPC222592
Intermediate Similarity	0.7672	NPC168486
Intermediate Similarity	0.7606	NPC288943
Intermediate Similarity	0.7602	NPC475190
Intermediate Similarity	0.7552	NPC320394
Intermediate Similarity	0.7526	NPC66083
Intermediate Similarity	0.7513	NPC42591
Intermediate Similarity	0.75	NPC177404
Intermediate Similarity	0.7463	NPC470931
Intermediate Similarity	0.7462	NPC280964
Intermediate Similarity	0.7462	NPC114335
Intermediate Similarity	0.7462	NPC141915
Intermediate Similarity	0.7461	NPC62069
Intermediate Similarity	0.7402	NPC164374
Intermediate Similarity	0.7402	NPC137929
Intermediate Similarity	0.7376	NPC11017
Intermediate Similarity	0.7363	NPC72211
Intermediate Similarity	0.7353	NPC223427
Intermediate Similarity	0.7337	NPC230403
Intermediate Similarity	0.7337	NPC279401
Intermediate Similarity	0.7337	NPC79293
Intermediate Similarity	0.7308	NPC199667
Intermediate Similarity	0.7306	NPC478032
Intermediate Similarity	0.7304	NPC475085
Intermediate Similarity	0.7304	NPC475112
Intermediate Similarity	0.7304	NPC291535
Intermediate Similarity	0.7282	NPC476106
Intermediate Similarity	0.7268	NPC118776
Intermediate Similarity	0.7268	NPC475774
Intermediate Similarity	0.7264	NPC70259
Intermediate Similarity	0.726	NPC476999
Intermediate Similarity	0.726	NPC473181
Intermediate Similarity	0.7255	NPC267423
Intermediate Similarity	0.7241	NPC128823
Intermediate Similarity	0.7233	NPC329708
Intermediate Similarity	0.7233	NPC264166
Intermediate Similarity	0.7233	NPC274291
Intermediate Similarity	0.7233	NPC165349
Intermediate Similarity	0.7233	NPC47059
Intermediate Similarity	0.7233	NPC470930
Intermediate Similarity	0.7233	NPC118832
Intermediate Similarity	0.7228	NPC243834
Intermediate Similarity	0.7228	NPC70956
Intermediate Similarity	0.7222	NPC110741
Intermediate Similarity	0.7222	NPC242928
Intermediate Similarity	0.7214	NPC43787
Intermediate Similarity	0.7214	NPC205934
Intermediate Similarity	0.7208	NPC194040
Intermediate Similarity	0.7204	NPC476287
Intermediate Similarity	0.7196	NPC473179
Intermediate Similarity	0.7184	NPC162484
Intermediate Similarity	0.7179	NPC474798
Intermediate Similarity	0.7177	NPC469589
Intermediate Similarity	0.7175	NPC476995
Intermediate Similarity	0.7165	NPC472168
Intermediate Similarity	0.7158	NPC44161
Intermediate Similarity	0.715	NPC469390
Intermediate Similarity	0.715	NPC285558
Intermediate Similarity	0.7143	NPC219664
Intermediate Similarity	0.7136	NPC66815
Intermediate Similarity	0.7122	NPC234197
Intermediate Similarity	0.7115	NPC472111
Intermediate Similarity	0.7114	NPC133140
Intermediate Similarity	0.7114	NPC195268
Intermediate Similarity	0.7104	NPC474688
Intermediate Similarity	0.7101	NPC469440
Intermediate Similarity	0.7095	NPC209769
Intermediate Similarity	0.7091	NPC476997
Intermediate Similarity	0.7087	NPC476044
Intermediate Similarity	0.7083	NPC132642
Intermediate Similarity	0.7075	NPC472098
Intermediate Similarity	0.7075	NPC203168
Intermediate Similarity	0.7075	NPC473180
Intermediate Similarity	0.7075	NPC264176
Intermediate Similarity	0.7075	NPC94157
Intermediate Similarity	0.7073	NPC476582
Intermediate Similarity	0.7073	NPC476578
Intermediate Similarity	0.7073	NPC4071
Intermediate Similarity	0.7062	NPC290689
Intermediate Similarity	0.7062	NPC470020
Intermediate Similarity	0.7059	NPC476998
Intermediate Similarity	0.7059	NPC476996
Intermediate Similarity	0.7059	NPC267928
Intermediate Similarity	0.7056	NPC60553
Intermediate Similarity	0.7051	NPC477532
Intermediate Similarity	0.7048	NPC475910
Intermediate Similarity	0.7042	NPC469592
Intermediate Similarity	0.7042	NPC471080
Intermediate Similarity	0.7039	NPC329747
Intermediate Similarity	0.7035	NPC61350
Intermediate Similarity	0.7033	NPC304183
Intermediate Similarity	0.7028	NPC87413
Intermediate Similarity	0.7026	NPC211997
Intermediate Similarity	0.702	NPC84478
Intermediate Similarity	0.7018	NPC144452
Intermediate Similarity	0.7014	NPC201697
Intermediate Similarity	0.7014	NPC274640
Intermediate Similarity	0.7014	NPC476994
Intermediate Similarity	0.7005	NPC128115
Intermediate Similarity	0.7004	NPC475844
Intermediate Similarity	0.7	NPC4687
Intermediate Similarity	0.7	NPC193238
Remote Similarity	0.6995	NPC48353
Remote Similarity	0.6991	NPC473041
Remote Similarity	0.6991	NPC184408
Remote Similarity	0.699	NPC18487
Remote Similarity	0.6986	NPC476581
Remote Similarity	0.6986	NPC16452
Remote Similarity	0.6986	NPC36229
Remote Similarity	0.6974	NPC473432
Remote Similarity	0.6974	NPC134586
Remote Similarity	0.6974	NPC84347
Remote Similarity	0.6974	NPC56618
Remote Similarity	0.6968	NPC473185
Remote Similarity	0.6967	NPC470280
Remote Similarity	0.6967	NPC287208
Remote Similarity	0.6964	NPC329631
Remote Similarity	0.6963	NPC39500
Remote Similarity	0.6961	NPC131017
Remote Similarity	0.6955	NPC473449
Remote Similarity	0.6951	NPC475253
Remote Similarity	0.695	NPC314573
Remote Similarity	0.6943	NPC477888
Remote Similarity	0.6941	NPC478141
Remote Similarity	0.6938	NPC317572
Remote Similarity	0.6927	NPC477533
Remote Similarity	0.6927	NPC472099
Remote Similarity	0.6927	NPC225279
Remote Similarity	0.6919	NPC313189
Remote Similarity	0.6919	NPC193777
Remote Similarity	0.6919	NPC321428
Remote Similarity	0.6916	NPC202605
Remote Similarity	0.6916	NPC112206
Remote Similarity	0.6912	NPC469594
Remote Similarity	0.6908	NPC280714
Remote Similarity	0.6905	NPC470500
Remote Similarity	0.6901	NPC167860
Remote Similarity	0.6901	NPC123976
Remote Similarity	0.6901	NPC188420
Remote Similarity	0.6901	NPC269367
Remote Similarity	0.6898	NPC288349
Remote Similarity	0.6895	NPC322644
Remote Similarity	0.6895	NPC280799
Remote Similarity	0.6895	NPC198503
Remote Similarity	0.689	NPC295898
Remote Similarity	0.689	NPC199277
Remote Similarity	0.689	NPC135887
Remote Similarity	0.6884	NPC74562
Remote Similarity	0.6884	NPC176127
Remote Similarity	0.6884	NPC316181
Remote Similarity	0.6884	NPC151781
Remote Similarity	0.6884	NPC271215
Remote Similarity	0.6884	NPC149471
Remote Similarity	0.6881	NPC213530
Remote Similarity	0.6881	NPC193267
Remote Similarity	0.6878	NPC21638
Remote Similarity	0.6875	NPC19872
Remote Similarity	0.6875	NPC477019
Remote Similarity	0.6872	NPC300156
Remote Similarity	0.6869	NPC187501
Remote Similarity	0.6861	NPC252251
Remote Similarity	0.6857	NPC245816
Remote Similarity	0.6857	NPC476138
Remote Similarity	0.6856	NPC314940
Remote Similarity	0.6856	NPC473764
Remote Similarity	0.6854	NPC174758
Remote Similarity	0.6847	NPC144381
Remote Similarity	0.6847	NPC470018
Remote Similarity	0.6847	NPC200888
Remote Similarity	0.6845	NPC473053
Remote Similarity	0.6844	NPC49547
Remote Similarity	0.6842	NPC31930
Remote Similarity	0.684	NPC135549
Remote Similarity	0.684	NPC249583
Remote Similarity	0.6838	NPC313587
Remote Similarity	0.6838	NPC315893
Remote Similarity	0.6838	NPC316110
Remote Similarity	0.6837	NPC53069
Remote Similarity	0.6837	NPC296482
Remote Similarity	0.6837	NPC251160
Remote Similarity	0.6837	NPC202768
Remote Similarity	0.6837	NPC303225
Remote Similarity	0.6835	NPC96321
Remote Similarity	0.6835	NPC204446
Remote Similarity	0.6835	NPC174576
Remote Similarity	0.6829	NPC307963
Remote Similarity	0.6827	NPC287437
Remote Similarity	0.6826	NPC124300
Remote Similarity	0.6822	NPC471304
Remote Similarity	0.682	NPC152768
Remote Similarity	0.682	NPC148183
Remote Similarity	0.6818	NPC60621

Drug Structure

NPD6988 OpenBabel08211711352D 34 37 0 0 1 0 0 0 0 0999 V2000 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 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 -2.5981 -1.5000 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 -0.8660 -0.5000 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -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 -2.5981 -0.5000 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 -0.8660 -1.5000 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 -3.4641 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 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 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 21 2 0 0 0 0 8 21 1 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 11 26 2 0 0 0 0 12 27 1 0 0 0 0 13 16 2 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 23 2 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 19 32 1 0 0 0 0 20 28 1 0 0 0 0 20 33 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 29 2 0 0 0 0 25 32 1 0 0 0 0 26 29 1 0 0 0 0 27 33 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000468
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	124437
ChEBI
CAS Number

Drug Properties

Molecular Weight	457.17
ALogP	-0.5575
MLogP	3.99
XLogP	9.786
HDA	3
HBD	1
Rotatable Bonds	12
TPSA	84.72
RO5 Violation	2