NPASS drugs

Drug Information

Drug ID:	NPD7566
Drug Name:	REC-15-2739
Molecular Formula:	C31H33N3O4
Canonical SMILES:	COc1ccccc1N1CCN(CC1)CCCN=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)O
Standard InCHI:	InChI=1S/C31H33N3O4/c1-22-28(35)24-12-8-13-25(30(24)38-29(22)23-10-4-3-5-11-23)31(36)32-16-9-17-33-18-20-34(21-19-33)26-14-6-7-15-27(26)37-2/h3-8,10-15H,9,16-21H2,1-2H3,(H,32,36)
Standard InCHIKey:	DUCNHKDCVVSJLG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7566

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	245
0.1-0.2	1218
0.2-0.3	4856
0.3-0.4	7541
0.4-0.5	4535
0.5-0.6	9551
0.6-0.7	2901
0.7-0.8	43
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	0.7816	NPC30749
Intermediate Similarity	0.7681	NPC305542
Intermediate Similarity	0.7673	NPC15987
Intermediate Similarity	0.7562	NPC234933
Intermediate Similarity	0.7524	NPC212123
Intermediate Similarity	0.744	NPC198160
Intermediate Similarity	0.7385	NPC13249
Intermediate Similarity	0.7385	NPC327005
Intermediate Similarity	0.7381	NPC218303
Intermediate Similarity	0.7358	NPC176113
Intermediate Similarity	0.7346	NPC116178
Intermediate Similarity	0.733	NPC288759
Intermediate Similarity	0.7313	NPC114039
Intermediate Similarity	0.7313	NPC206109
Intermediate Similarity	0.7311	NPC217903
Intermediate Similarity	0.7311	NPC321166
Intermediate Similarity	0.7268	NPC241263
Intermediate Similarity	0.726	NPC313112
Intermediate Similarity	0.726	NPC301292
Intermediate Similarity	0.7249	NPC199737
Intermediate Similarity	0.7238	NPC330683
Intermediate Similarity	0.7238	NPC329567
Intermediate Similarity	0.722	NPC329631
Intermediate Similarity	0.7178	NPC1820
Intermediate Similarity	0.7176	NPC134702
Intermediate Similarity	0.717	NPC474366
Intermediate Similarity	0.7156	NPC7560
Intermediate Similarity	0.7129	NPC469437
Intermediate Similarity	0.7122	NPC170333
Intermediate Similarity	0.7116	NPC148391
Intermediate Similarity	0.711	NPC469439
Intermediate Similarity	0.7097	NPC182853
Intermediate Similarity	0.7078	NPC329830
Intermediate Similarity	0.7078	NPC118189
Intermediate Similarity	0.707	NPC114468
Intermediate Similarity	0.7056	NPC315631
Intermediate Similarity	0.7037	NPC2905
Intermediate Similarity	0.7031	NPC204867
Intermediate Similarity	0.7026	NPC112336
Intermediate Similarity	0.7026	NPC474814
Intermediate Similarity	0.7016	NPC93653
Intermediate Similarity	0.7	NPC76478
Intermediate Similarity	0.7	NPC311357
Remote Similarity	0.6991	NPC268223
Remote Similarity	0.697	NPC127082
Remote Similarity	0.6951	NPC285254
Remote Similarity	0.695	NPC309692
Remote Similarity	0.6948	NPC478075
Remote Similarity	0.6942	NPC471825
Remote Similarity	0.694	NPC208522
Remote Similarity	0.6939	NPC471648
Remote Similarity	0.6935	NPC474815
Remote Similarity	0.6934	NPC473422
Remote Similarity	0.6934	NPC133156
Remote Similarity	0.6919	NPC129578
Remote Similarity	0.6913	NPC477588
Remote Similarity	0.6913	NPC477590
Remote Similarity	0.6913	NPC477586
Remote Similarity	0.6913	NPC477585
Remote Similarity	0.6907	NPC299582
Remote Similarity	0.6906	NPC473449
Remote Similarity	0.69	NPC298320
Remote Similarity	0.6898	NPC220241
Remote Similarity	0.6898	NPC295479
Remote Similarity	0.6897	NPC262725
Remote Similarity	0.6884	NPC9475
Remote Similarity	0.6878	NPC170101
Remote Similarity	0.6875	NPC470023
Remote Similarity	0.6872	NPC214368
Remote Similarity	0.6864	NPC87560
Remote Similarity	0.6864	NPC195120
Remote Similarity	0.6857	NPC317727
Remote Similarity	0.6849	NPC478048
Remote Similarity	0.6845	NPC28510
Remote Similarity	0.6845	NPC92803
Remote Similarity	0.6842	NPC470021
Remote Similarity	0.6839	NPC306366
Remote Similarity	0.6834	NPC471743
Remote Similarity	0.6834	NPC8467
Remote Similarity	0.6829	NPC18890
Remote Similarity	0.6826	NPC477587
Remote Similarity	0.6826	NPC477589
Remote Similarity	0.6821	NPC204179
Remote Similarity	0.682	NPC220337
Remote Similarity	0.6818	NPC478047
Remote Similarity	0.6818	NPC321226
Remote Similarity	0.6818	NPC328856
Remote Similarity	0.6818	NPC180210
Remote Similarity	0.6818	NPC478046
Remote Similarity	0.6818	NPC314914
Remote Similarity	0.6818	NPC73280
Remote Similarity	0.6816	NPC216612
Remote Similarity	0.681	NPC83019
Remote Similarity	0.681	NPC17677
Remote Similarity	0.681	NPC112937
Remote Similarity	0.6804	NPC191863
Remote Similarity	0.6804	NPC133470
Remote Similarity	0.6804	NPC289776
Remote Similarity	0.6802	NPC128115
Remote Similarity	0.68	NPC470018
Remote Similarity	0.6798	NPC49547
Remote Similarity	0.6798	NPC469829
Remote Similarity	0.6794	NPC108847
Remote Similarity	0.6793	NPC67401
Remote Similarity	0.6791	NPC9373
Remote Similarity	0.6788	NPC301163
Remote Similarity	0.6787	NPC284236
Remote Similarity	0.6787	NPC316368
Remote Similarity	0.6786	NPC314861
Remote Similarity	0.6782	NPC270301
Remote Similarity	0.6776	NPC471316
Remote Similarity	0.6774	NPC470020
Remote Similarity	0.6774	NPC25961
Remote Similarity	0.6772	NPC144691
Remote Similarity	0.6771	NPC315257
Remote Similarity	0.677	NPC74575
Remote Similarity	0.677	NPC257851
Remote Similarity	0.6765	NPC313886
Remote Similarity	0.6765	NPC315542
Remote Similarity	0.6765	NPC132751
Remote Similarity	0.6763	NPC475411
Remote Similarity	0.6762	NPC204580
Remote Similarity	0.6753	NPC231862
Remote Similarity	0.675	NPC472589
Remote Similarity	0.675	NPC198075
Remote Similarity	0.6746	NPC198401
Remote Similarity	0.6746	NPC264938
Remote Similarity	0.6743	NPC471532
Remote Similarity	0.6739	NPC476220
Remote Similarity	0.6739	NPC160113
Remote Similarity	0.6736	NPC472588
Remote Similarity	0.6733	NPC85613
Remote Similarity	0.6729	NPC317572
Remote Similarity	0.6728	NPC153365
Remote Similarity	0.6726	NPC118154
Remote Similarity	0.6726	NPC157983
Remote Similarity	0.6721	NPC132385
Remote Similarity	0.6714	NPC471489
Remote Similarity	0.6714	NPC316164
Remote Similarity	0.6713	NPC308943
Remote Similarity	0.6713	NPC257266
Remote Similarity	0.6711	NPC205372
Remote Similarity	0.6711	NPC314633
Remote Similarity	0.671	NPC154922
Remote Similarity	0.6709	NPC72905
Remote Similarity	0.6708	NPC478045
Remote Similarity	0.6702	NPC160821
Remote Similarity	0.6702	NPC132592
Remote Similarity	0.67	NPC95412
Remote Similarity	0.6699	NPC230403
Remote Similarity	0.6697	NPC470001
Remote Similarity	0.6697	NPC470002
Remote Similarity	0.6697	NPC234772
Remote Similarity	0.6695	NPC476258
Remote Similarity	0.6695	NPC304837
Remote Similarity	0.6684	NPC473078
Remote Similarity	0.6684	NPC470133
Remote Similarity	0.6684	NPC109183
Remote Similarity	0.6684	NPC470131
Remote Similarity	0.6684	NPC470134
Remote Similarity	0.6684	NPC470132
Remote Similarity	0.6683	NPC70340
Remote Similarity	0.6682	NPC314948
Remote Similarity	0.6682	NPC257728
Remote Similarity	0.6681	NPC291609
Remote Similarity	0.6681	NPC115588
Remote Similarity	0.6667	NPC3642
Remote Similarity	0.6667	NPC471651
Remote Similarity	0.6667	NPC38219
Remote Similarity	0.6667	NPC314659
Remote Similarity	0.6667	NPC245974
Remote Similarity	0.6667	NPC473432
Remote Similarity	0.6667	NPC314946
Remote Similarity	0.6653	NPC137353
Remote Similarity	0.6652	NPC174760
Remote Similarity	0.6652	NPC314817
Remote Similarity	0.6652	NPC473186
Remote Similarity	0.6652	NPC66191
Remote Similarity	0.6652	NPC151171
Remote Similarity	0.6652	NPC316297
Remote Similarity	0.6651	NPC473460
Remote Similarity	0.6651	NPC41216
Remote Similarity	0.665	NPC288854
Remote Similarity	0.6649	NPC247298
Remote Similarity	0.6649	NPC110303
Remote Similarity	0.6649	NPC110969
Remote Similarity	0.6649	NPC14871
Remote Similarity	0.6649	NPC283234
Remote Similarity	0.6649	NPC103362
Remote Similarity	0.6649	NPC23728
Remote Similarity	0.6639	NPC270515
Remote Similarity	0.6638	NPC470017
Remote Similarity	0.6638	NPC113455
Remote Similarity	0.6638	NPC124300
Remote Similarity	0.6637	NPC94842
Remote Similarity	0.6637	NPC131885
Remote Similarity	0.6636	NPC16249
Remote Similarity	0.6635	NPC45389
Remote Similarity	0.6635	NPC474059
Remote Similarity	0.6635	NPC313293

Drug Structure

NPD7566 OpenBabel08211712022D 39 43 0 0 0 0 0 0 0 0999 V2000 -1.7321 2.0000 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 -3.4641 -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 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 9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -4.0000 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 4.3301 -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 -1.7321 -1.0000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -4.0000 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 3.4641 -1.0000 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 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 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 -0.8660 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 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 8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -2.5000 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 -0.8660 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 1.7321 -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 6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 9.5263 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 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 22 1 0 0 0 0 2 37 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 2 0 0 0 0 14 26 2 0 0 0 0 15 27 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 34 1 0 0 0 0 22 28 1 0 0 0 0 22 29 2 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 30 2 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 37 1 0 0 0 0 28 35 2 0 0 0 0 29 38 1 0 0 0 0 30 38 1 0 0 0 0 31 32 2 3 0 0 0 31 36 1 0 0 0 0 36 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004934; DIB011542
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	148842
ChEBI
CAS Number

Drug Properties

Molecular Weight	511.25
ALogP	-0.5001
MLogP	4.1
XLogP	6.668
HDA	5
HBD	1
Rotatable Bonds	11
TPSA	74.6
RO5 Violation	1