NPASS drugs

Drug Information

Drug ID:	NPD6326
Drug Name:	Azd-2014
Molecular Formula:	C25H31N5O4
Canonical SMILES:	COc1ccc(cc1CO)c1ccc2c(n1)nc(nc2N1CCOCC1)N1C[C@H](C)O[C@@H](C1)C
Standard InCHI:	InChI=1S/C25H31N5O4/c1-16-13-30(14-17(2)34-16)25-27-23-20(24(28-25)29-8-10-33-11-9-29)5-6-21(26-23)18-4-7-22(32-3)19(12-18)15-31/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17+
Standard InCHIKey:	RFSMUFRPPYDYRD-CALCHBBNSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6326

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	400
0.1-0.2	2381
0.2-0.3	10187
0.3-0.4	4166
0.4-0.5	10567
0.5-0.6	2543
0.6-0.7	605
0.7-0.8	41
0.8-0.85	0
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	0.7686	NPC160666
Intermediate Similarity	0.7588	NPC2497
Intermediate Similarity	0.7404	NPC144114
Intermediate Similarity	0.7254	NPC56271
Intermediate Similarity	0.7252	NPC472111
Intermediate Similarity	0.7249	NPC250178
Intermediate Similarity	0.7232	NPC469589
Intermediate Similarity	0.7213	NPC472067
Intermediate Similarity	0.7213	NPC472031
Intermediate Similarity	0.7213	NPC472066
Intermediate Similarity	0.7207	NPC165349
Intermediate Similarity	0.7207	NPC137929
Intermediate Similarity	0.7207	NPC274291
Intermediate Similarity	0.7207	NPC264166
Intermediate Similarity	0.7207	NPC47059
Intermediate Similarity	0.7207	NPC329708
Intermediate Similarity	0.7207	NPC118832
Intermediate Similarity	0.7207	NPC164374
Intermediate Similarity	0.7176	NPC114335
Intermediate Similarity	0.7176	NPC280964
Intermediate Similarity	0.7176	NPC141915
Intermediate Similarity	0.7162	NPC469440
Intermediate Similarity	0.7131	NPC472068
Intermediate Similarity	0.7115	NPC208060
Intermediate Similarity	0.7111	NPC475910
Intermediate Similarity	0.7105	NPC469592
Intermediate Similarity	0.7105	NPC471080
Intermediate Similarity	0.7095	NPC283152
Intermediate Similarity	0.7089	NPC62069
Intermediate Similarity	0.7075	NPC477891
Intermediate Similarity	0.7067	NPC105758
Intermediate Similarity	0.7067	NPC476688
Intermediate Similarity	0.7067	NPC476686
Intermediate Similarity	0.7061	NPC202605
Intermediate Similarity	0.7061	NPC112206
Intermediate Similarity	0.7056	NPC469594
Intermediate Similarity	0.7053	NPC278874
Intermediate Similarity	0.7037	NPC472289
Intermediate Similarity	0.7035	NPC470931
Intermediate Similarity	0.7018	NPC242923
Intermediate Similarity	0.7004	NPC476997
Remote Similarity	0.6992	NPC132631
Remote Similarity	0.6992	NPC103687
Remote Similarity	0.6987	NPC471603
Remote Similarity	0.6983	NPC30540
Remote Similarity	0.6979	NPC130570
Remote Similarity	0.6978	NPC16452
Remote Similarity	0.6978	NPC36229
Remote Similarity	0.6978	NPC476581
Remote Similarity	0.6975	NPC476998
Remote Similarity	0.6975	NPC476996
Remote Similarity	0.6972	NPC469390
Remote Similarity	0.6946	NPC21461
Remote Similarity	0.6933	NPC476994
Remote Similarity	0.6906	NPC476578
Remote Similarity	0.6906	NPC476582
Remote Similarity	0.6906	NPC4071
Remote Similarity	0.6906	NPC287437
Remote Similarity	0.6887	NPC288943
Remote Similarity	0.6881	NPC230805
Remote Similarity	0.6872	NPC476106
Remote Similarity	0.6864	NPC280272
Remote Similarity	0.686	NPC177404
Remote Similarity	0.686	NPC224632
Remote Similarity	0.6851	NPC132642
Remote Similarity	0.6845	NPC84508
Remote Similarity	0.6844	NPC31930
Remote Similarity	0.6833	NPC279401
Remote Similarity	0.6833	NPC79293
Remote Similarity	0.6826	NPC290689
Remote Similarity	0.682	NPC42591
Remote Similarity	0.682	NPC473185
Remote Similarity	0.6818	NPC255800
Remote Similarity	0.6818	NPC96584
Remote Similarity	0.6816	NPC70956
Remote Similarity	0.6816	NPC243834
Remote Similarity	0.6816	NPC224928
Remote Similarity	0.6805	NPC201508
Remote Similarity	0.6802	NPC280638
Remote Similarity	0.68	NPC11017
Remote Similarity	0.6798	NPC470164
Remote Similarity	0.6798	NPC323345
Remote Similarity	0.6796	NPC26850
Remote Similarity	0.678	NPC174049
Remote Similarity	0.678	NPC128115
Remote Similarity	0.6777	NPC164664
Remote Similarity	0.6774	NPC320394
Remote Similarity	0.6767	NPC202768
Remote Similarity	0.6767	NPC296482
Remote Similarity	0.6767	NPC53069
Remote Similarity	0.6761	NPC312872
Remote Similarity	0.6758	NPC66083
Remote Similarity	0.6752	NPC183407
Remote Similarity	0.675	NPC187145
Remote Similarity	0.6741	NPC208751
Remote Similarity	0.674	NPC475085
Remote Similarity	0.674	NPC291535
Remote Similarity	0.674	NPC475112
Remote Similarity	0.6737	NPC473179
Remote Similarity	0.6737	NPC308906
Remote Similarity	0.6736	NPC471615
Remote Similarity	0.6735	NPC476995
Remote Similarity	0.6733	NPC51854
Remote Similarity	0.6732	NPC26872
Remote Similarity	0.6726	NPC329793
Remote Similarity	0.6726	NPC249040
Remote Similarity	0.6726	NPC329747
Remote Similarity	0.6725	NPC304183
Remote Similarity	0.6723	NPC162748
Remote Similarity	0.6723	NPC122463
Remote Similarity	0.6722	NPC314954
Remote Similarity	0.6714	NPC471178
Remote Similarity	0.6712	NPC61350
Remote Similarity	0.6712	NPC195268
Remote Similarity	0.6712	NPC133140
Remote Similarity	0.6711	NPC475774
Remote Similarity	0.6711	NPC223427
Remote Similarity	0.6696	NPC473053
Remote Similarity	0.6696	NPC313189
Remote Similarity	0.6695	NPC264176
Remote Similarity	0.6693	NPC9729
Remote Similarity	0.6682	NPC254762
Remote Similarity	0.6681	NPC128823
Remote Similarity	0.6681	NPC477532
Remote Similarity	0.668	NPC107160
Remote Similarity	0.6667	NPC66815
Remote Similarity	0.6667	NPC473449
Remote Similarity	0.6667	NPC193267
Remote Similarity	0.6667	NPC213530
Remote Similarity	0.6667	NPC476999
Remote Similarity	0.6651	NPC150048
Remote Similarity	0.6651	NPC203754
Remote Similarity	0.664	NPC81939
Remote Similarity	0.6639	NPC200888
Remote Similarity	0.6639	NPC477533
Remote Similarity	0.6637	NPC72211
Remote Similarity	0.6636	NPC478032
Remote Similarity	0.6636	NPC472105
Remote Similarity	0.6636	NPC187827
Remote Similarity	0.6626	NPC295228
Remote Similarity	0.6624	NPC94157
Remote Similarity	0.6624	NPC96405
Remote Similarity	0.6624	NPC171409
Remote Similarity	0.6624	NPC473822
Remote Similarity	0.6624	NPC203168
Remote Similarity	0.662	NPC211997
Remote Similarity	0.6614	NPC475666
Remote Similarity	0.6612	NPC473105
Remote Similarity	0.6612	NPC470126
Remote Similarity	0.661	NPC477110
Remote Similarity	0.6609	NPC285558
Remote Similarity	0.6607	NPC289786
Remote Similarity	0.6607	NPC329541
Remote Similarity	0.6606	NPC219963
Remote Similarity	0.66	NPC477805
Remote Similarity	0.66	NPC477796
Remote Similarity	0.66	NPC477795
Remote Similarity	0.66	NPC477806
Remote Similarity	0.6599	NPC473183
Remote Similarity	0.6598	NPC475253
Remote Similarity	0.6596	NPC478074
Remote Similarity	0.6588	NPC118511
Remote Similarity	0.6585	NPC473184
Remote Similarity	0.6584	NPC253580
Remote Similarity	0.6584	NPC315822
Remote Similarity	0.6583	NPC46970
Remote Similarity	0.6577	NPC110741
Remote Similarity	0.6574	NPC134586
Remote Similarity	0.6573	NPC470784
Remote Similarity	0.6573	NPC474183
Remote Similarity	0.6557	NPC115595
Remote Similarity	0.6556	NPC322482
Remote Similarity	0.6555	NPC314270
Remote Similarity	0.6555	NPC173080
Remote Similarity	0.6552	NPC135549
Remote Similarity	0.6552	NPC193777
Remote Similarity	0.655	NPC150447
Remote Similarity	0.6549	NPC70259
Remote Similarity	0.654	NPC124542
Remote Similarity	0.654	NPC148183
Remote Similarity	0.654	NPC471177
Remote Similarity	0.654	NPC152768
Remote Similarity	0.654	NPC59779
Remote Similarity	0.6538	NPC219664
Remote Similarity	0.6538	NPC167860
Remote Similarity	0.6538	NPC11464
Remote Similarity	0.6538	NPC123976
Remote Similarity	0.6532	NPC184680
Remote Similarity	0.6529	NPC125597
Remote Similarity	0.6527	NPC136924
Remote Similarity	0.6524	NPC477111
Remote Similarity	0.652	NPC99891
Remote Similarity	0.6516	NPC471762
Remote Similarity	0.6516	NPC252251
Remote Similarity	0.6509	NPC317373
Remote Similarity	0.6509	NPC475841
Remote Similarity	0.6509	NPC474145
Remote Similarity	0.6506	NPC470785
Remote Similarity	0.6504	NPC471303
Remote Similarity	0.6504	NPC205934

Drug Structure

NPD6326 OpenBabel08211709092D 35 39 0 0 1 0 0 0 0 0999 V2000 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 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 -3.4641 0.0000 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 -0.0000 -2.0000 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 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 2 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 -5.1962 3.0000 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 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 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 -0.8660 -0.5000 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 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 32 1 0 0 0 0 4 7 2 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 33 1 0 0 0 0 11 33 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 1 1 6 0 0 0 16 34 1 0 0 0 0 17 2 1 6 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 26 2 0 0 0 0 22 32 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 25 30 1 0 0 0 0 31 35 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	465.24
ALogP	-0.7109
MLogP	3.22
XLogP	2.188
HDA	8
HBD	1
Rotatable Bonds	9
TPSA	93.07
RO5 Violation	0