NPASS drugs

Drug Information

Drug ID:	NPD7867
Drug Name:	XR-5944
Molecular Formula:	C34H34N8O2
Canonical SMILES:	OC(=NCCNCCNCCN=C(c1cccc2c1nc1c(C)cccc1n2)O)c1cccc2c1nc1c(C)cccc1n2
Standard InCHI:	InChI=1S/C34H34N8O2/c1-21-7-3-11-25-29(21)41-31-23(9-5-13-27(31)39-25)33(43)37-19-17-35-15-16-36-18-20-38-34(44)24-10-6-14-28-32(24)42-30-22(2)8-4-12-26(30)40-28/h3-14,35-36H,15-20H2,1-2H3,(H,37,43)(H,38,44)
Standard InCHIKey:	SFOADSRLCHRTKT-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7867

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	346
0.1-0.2	2707
0.2-0.3	10159
0.3-0.4	12315
0.4-0.5	2418
0.5-0.6	1719
0.6-0.7	1140
0.7-0.8	85
0.8-0.85	0
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	0.8634	NPC288445
Intermediate Similarity	0.7747	NPC243058
Intermediate Similarity	0.7705	NPC472294
Intermediate Similarity	0.7705	NPC203635
Intermediate Similarity	0.7624	NPC219848
Intermediate Similarity	0.7622	NPC90415
Intermediate Similarity	0.7619	NPC195314
Intermediate Similarity	0.7614	NPC476118
Intermediate Similarity	0.7582	NPC256268
Intermediate Similarity	0.7513	NPC324149
Intermediate Similarity	0.75	NPC265576
Intermediate Similarity	0.7459	NPC48938
Intermediate Similarity	0.7433	NPC314573
Intermediate Similarity	0.7405	NPC314394
Intermediate Similarity	0.7391	NPC98371
Intermediate Similarity	0.7391	NPC313884
Intermediate Similarity	0.7389	NPC317430
Intermediate Similarity	0.7323	NPC475288
Intermediate Similarity	0.7304	NPC304926
Intermediate Similarity	0.7304	NPC476041
Intermediate Similarity	0.7303	NPC131718
Intermediate Similarity	0.73	NPC476116
Intermediate Similarity	0.7297	NPC232340
Intermediate Similarity	0.7273	NPC475070
Intermediate Similarity	0.7268	NPC472123
Intermediate Similarity	0.7268	NPC313791
Intermediate Similarity	0.7268	NPC474188
Intermediate Similarity	0.7245	NPC249040
Intermediate Similarity	0.7238	NPC470126
Intermediate Similarity	0.7207	NPC25899
Intermediate Similarity	0.7207	NPC229173
Intermediate Similarity	0.7204	NPC253580
Intermediate Similarity	0.7192	NPC294620
Intermediate Similarity	0.7189	NPC150048
Intermediate Similarity	0.7189	NPC203754
Intermediate Similarity	0.7186	NPC470500
Intermediate Similarity	0.7181	NPC472109
Intermediate Similarity	0.7181	NPC472110
Intermediate Similarity	0.7178	NPC5145
Intermediate Similarity	0.7178	NPC475422
Intermediate Similarity	0.7175	NPC476219
Intermediate Similarity	0.7171	NPC183407
Intermediate Similarity	0.7151	NPC474880
Intermediate Similarity	0.7151	NPC475990
Intermediate Similarity	0.7151	NPC221786
Intermediate Similarity	0.715	NPC193267
Intermediate Similarity	0.715	NPC213530
Intermediate Similarity	0.7143	NPC284678
Intermediate Similarity	0.7136	NPC223427
Intermediate Similarity	0.7135	NPC141353
Intermediate Similarity	0.7129	NPC162748
Intermediate Similarity	0.7127	NPC102423
Intermediate Similarity	0.7114	NPC473362
Intermediate Similarity	0.7114	NPC166492
Intermediate Similarity	0.7105	NPC15102
Intermediate Similarity	0.7105	NPC476319
Intermediate Similarity	0.71	NPC470505
Intermediate Similarity	0.7097	NPC471743
Intermediate Similarity	0.709	NPC139291
Intermediate Similarity	0.709	NPC472108
Intermediate Similarity	0.7081	NPC259545
Intermediate Similarity	0.7079	NPC212376
Intermediate Similarity	0.7079	NPC75540
Intermediate Similarity	0.7079	NPC211572
Intermediate Similarity	0.7079	NPC87755
Intermediate Similarity	0.7079	NPC70922
Intermediate Similarity	0.7079	NPC80597
Intermediate Similarity	0.7072	NPC48192
Intermediate Similarity	0.7065	NPC474897
Intermediate Similarity	0.7059	NPC326575
Intermediate Similarity	0.7056	NPC474916
Intermediate Similarity	0.7053	NPC469727
Intermediate Similarity	0.7035	NPC115611
Intermediate Similarity	0.7023	NPC477516
Intermediate Similarity	0.7022	NPC469763
Intermediate Similarity	0.7022	NPC325903
Intermediate Similarity	0.7022	NPC73952
Intermediate Similarity	0.7022	NPC469760
Intermediate Similarity	0.7022	NPC469786
Intermediate Similarity	0.7022	NPC259644
Intermediate Similarity	0.7022	NPC36168
Intermediate Similarity	0.7022	NPC469765
Intermediate Similarity	0.7022	NPC25008
Intermediate Similarity	0.7015	NPC314648
Intermediate Similarity	0.7005	NPC280852
Intermediate Similarity	0.7	NPC19679
Remote Similarity	0.6994	NPC60553
Remote Similarity	0.6989	NPC314603
Remote Similarity	0.6986	NPC477861
Remote Similarity	0.6985	NPC315957
Remote Similarity	0.6968	NPC59269
Remote Similarity	0.6961	NPC135141
Remote Similarity	0.6961	NPC92796
Remote Similarity	0.6959	NPC469470
Remote Similarity	0.6959	NPC469501
Remote Similarity	0.6957	NPC274842
Remote Similarity	0.6957	NPC250835
Remote Similarity	0.6954	NPC205403
Remote Similarity	0.6952	NPC297034
Remote Similarity	0.6949	NPC37548
Remote Similarity	0.6942	NPC244856
Remote Similarity	0.694	NPC159319
Remote Similarity	0.694	NPC311276
Remote Similarity	0.6936	NPC284635
Remote Similarity	0.6935	NPC158129
Remote Similarity	0.6935	NPC201634
Remote Similarity	0.6931	NPC133261
Remote Similarity	0.6927	NPC167860
Remote Similarity	0.6927	NPC123976
Remote Similarity	0.6927	NPC473189
Remote Similarity	0.6923	NPC255229
Remote Similarity	0.6923	NPC81229
Remote Similarity	0.6923	NPC322064
Remote Similarity	0.6923	NPC184437
Remote Similarity	0.6919	NPC63751
Remote Similarity	0.6919	NPC44161
Remote Similarity	0.6916	NPC6215
Remote Similarity	0.6915	NPC24594
Remote Similarity	0.6915	NPC472122
Remote Similarity	0.6912	NPC477111
Remote Similarity	0.691	NPC105818
Remote Similarity	0.691	NPC24678
Remote Similarity	0.6908	NPC236424
Remote Similarity	0.6908	NPC31700
Remote Similarity	0.6908	NPC306644
Remote Similarity	0.6906	NPC469762
Remote Similarity	0.6905	NPC476687
Remote Similarity	0.6905	NPC476685
Remote Similarity	0.6905	NPC476689
Remote Similarity	0.6898	NPC34508
Remote Similarity	0.6897	NPC313345
Remote Similarity	0.6897	NPC314855
Remote Similarity	0.6897	NPC313796
Remote Similarity	0.6897	NPC315638
Remote Similarity	0.6895	NPC472105
Remote Similarity	0.6895	NPC187827
Remote Similarity	0.6889	NPC476297
Remote Similarity	0.6888	NPC99666
Remote Similarity	0.6887	NPC280272
Remote Similarity	0.6885	NPC315214
Remote Similarity	0.6885	NPC47298
Remote Similarity	0.6884	NPC33949
Remote Similarity	0.6884	NPC212213
Remote Similarity	0.6879	NPC88097
Remote Similarity	0.6872	NPC95783
Remote Similarity	0.6865	NPC160105
Remote Similarity	0.6863	NPC314297
Remote Similarity	0.6863	NPC315545
Remote Similarity	0.6863	NPC477065
Remote Similarity	0.6862	NPC189812
Remote Similarity	0.6862	NPC329688
Remote Similarity	0.686	NPC193370
Remote Similarity	0.6859	NPC161887
Remote Similarity	0.6857	NPC473310
Remote Similarity	0.6854	NPC321911
Remote Similarity	0.6853	NPC473178
Remote Similarity	0.6852	NPC326363
Remote Similarity	0.6851	NPC285469
Remote Similarity	0.6851	NPC469785
Remote Similarity	0.685	NPC476167
Remote Similarity	0.685	NPC32200
Remote Similarity	0.6849	NPC295228
Remote Similarity	0.6848	NPC32028
Remote Similarity	0.6842	NPC251936
Remote Similarity	0.6834	NPC141454
Remote Similarity	0.6832	NPC193761
Remote Similarity	0.6825	NPC56618
Remote Similarity	0.6818	NPC242556
Remote Similarity	0.6814	NPC477113
Remote Similarity	0.6813	NPC26850
Remote Similarity	0.6812	NPC124636
Remote Similarity	0.6811	NPC471178
Remote Similarity	0.6809	NPC474409
Remote Similarity	0.6806	NPC314954
Remote Similarity	0.6804	NPC94752
Remote Similarity	0.6804	NPC62749
Remote Similarity	0.6804	NPC325976
Remote Similarity	0.6802	NPC325252
Remote Similarity	0.6802	NPC272458
Remote Similarity	0.68	NPC192315
Remote Similarity	0.6798	NPC201380
Remote Similarity	0.6798	NPC469811
Remote Similarity	0.6798	NPC179787
Remote Similarity	0.6796	NPC470507
Remote Similarity	0.6796	NPC38736
Remote Similarity	0.6793	NPC124542
Remote Similarity	0.6793	NPC471177
Remote Similarity	0.6793	NPC59779
Remote Similarity	0.6793	NPC79911
Remote Similarity	0.6791	NPC126481
Remote Similarity	0.6791	NPC280548
Remote Similarity	0.6791	NPC194411
Remote Similarity	0.6786	NPC106833
Remote Similarity	0.6786	NPC469497
Remote Similarity	0.6786	NPC313293
Remote Similarity	0.6776	NPC84508
Remote Similarity	0.6774	NPC98187
Remote Similarity	0.6774	NPC474561
Remote Similarity	0.6774	NPC49954
Remote Similarity	0.6772	NPC469938

Drug Structure

NPD7867 OpenBabel08211712032D 48 53 0 0 0 0 0 0 0 0999 V2000 -7.7942 -1.5000 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 -9.5263 -3.5000 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 -12.1244 1.0000 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 -8.6603 -3.0000 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 -11.2583 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 -10.3923 -3.0000 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 -12.1244 -0.0000 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 -6.0622 2.5000 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 -7.7942 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 -8.6603 3.0000 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 -8.6603 -2.0000 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 -10.3923 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 -10.3923 -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 -11.2583 -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 -9.5263 -1.5000 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 -10.3923 -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 -9.5263 1.5000 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 -6.9282 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 2.5000 0.0000 N 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 -11.2583 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 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 -8.6603 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 7 1 0 0 0 0 3 11 2 0 0 0 0 4 8 1 0 0 0 0 4 12 2 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 21 2 0 0 0 0 8 22 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 2 0 0 0 0 14 28 2 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 2 0 0 0 0 23 33 1 0 0 0 0 24 32 2 0 0 0 0 24 34 1 0 0 0 0 25 29 1 0 0 0 0 25 39 2 0 0 0 0 26 30 1 0 0 0 0 26 40 2 0 0 0 0 27 31 1 0 0 0 0 27 39 1 0 0 0 0 28 32 1 0 0 0 0 28 40 1 0 0 0 0 29 41 2 0 0 0 0 30 42 2 0 0 0 0 31 41 1 0 0 0 0 32 42 1 0 0 0 0 33 37 2 3 0 0 0 33 43 1 0 0 0 0 34 38 2 3 0 0 0 34 44 1 0 0 0 0 35 45 1 0 0 0 0 36 46 1 0 0 0 0 43 47 1 0 0 0 0 44 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013238
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	586.28
ALogP	-0.0988
MLogP	4.1
XLogP	5.348
HDA	10
HBD	4
Rotatable Bonds	15
TPSA	140.8
RO5 Violation	2