NPASS drugs

Drug Information

Drug ID:	NPD7255
Drug Name:
Molecular Formula:	C29H35N3O7
Canonical SMILES:	COc1cc(ccc1OC)N(C(=O)c1ccc(cc1)N(=O)=O)CCCN(CCc1ccc(c(c1)OC)OC)C
Standard InCHI:	InChI=1S/C29H35N3O7/c1-30(18-15-21-7-13-25(36-2)27(19-21)38-4)16-6-17-31(24-12-14-26(37-3)28(20-24)39-5)29(33)22-8-10-23(11-9-22)32(34)35/h7-14,19-20H,6,15-18H2,1-5H3
Standard InCHIKey:	ADAGRLDCCJAKFP-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7255

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	335
0.1-0.2	1775
0.2-0.3	8373
0.3-0.4	3999
0.4-0.5	7709
0.5-0.6	7652
0.6-0.7	966
0.7-0.8	80
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	0.81	NPC471561
Intermediate Similarity	0.7919	NPC5374
Intermediate Similarity	0.7884	NPC288305
Intermediate Similarity	0.7868	NPC71124
Intermediate Similarity	0.7822	NPC308943
Intermediate Similarity	0.7811	NPC268077
Intermediate Similarity	0.7761	NPC207971
Intermediate Similarity	0.7756	NPC471532
Intermediate Similarity	0.7755	NPC254957
Intermediate Similarity	0.7635	NPC475147
Intermediate Similarity	0.7608	NPC471531
Intermediate Similarity	0.7586	NPC473460
Intermediate Similarity	0.7571	NPC126556
Intermediate Similarity	0.7571	NPC313327
Intermediate Similarity	0.756	NPC55470
Intermediate Similarity	0.7552	NPC5167
Intermediate Similarity	0.7548	NPC159815
Intermediate Similarity	0.7524	NPC207873
Intermediate Similarity	0.7524	NPC90185
Intermediate Similarity	0.7524	NPC100573
Intermediate Similarity	0.7488	NPC475133
Intermediate Similarity	0.7487	NPC299582
Intermediate Similarity	0.7476	NPC222561
Intermediate Similarity	0.7464	NPC10732
Intermediate Similarity	0.7461	NPC222524
Intermediate Similarity	0.7461	NPC85613
Intermediate Similarity	0.7419	NPC93653
Intermediate Similarity	0.7395	NPC148124
Intermediate Similarity	0.7381	NPC119722
Intermediate Similarity	0.7353	NPC127178
Intermediate Similarity	0.735	NPC473004
Intermediate Similarity	0.7349	NPC99724
Intermediate Similarity	0.7339	NPC248903
Intermediate Similarity	0.7333	NPC295479
Intermediate Similarity	0.7333	NPC220241
Intermediate Similarity	0.7302	NPC318525
Intermediate Similarity	0.7302	NPC10653
Intermediate Similarity	0.7299	NPC470482
Intermediate Similarity	0.7299	NPC470481
Intermediate Similarity	0.7295	NPC473422
Intermediate Similarity	0.7294	NPC26928
Intermediate Similarity	0.7292	NPC73280
Intermediate Similarity	0.7286	NPC269449
Intermediate Similarity	0.7273	NPC116007
Intermediate Similarity	0.7264	NPC268223
Intermediate Similarity	0.7255	NPC100863
Intermediate Similarity	0.7243	NPC119669
Intermediate Similarity	0.723	NPC298449
Intermediate Similarity	0.7211	NPC153631
Intermediate Similarity	0.72	NPC169387
Intermediate Similarity	0.72	NPC477186
Intermediate Similarity	0.72	NPC477259
Intermediate Similarity	0.7179	NPC285941
Intermediate Similarity	0.717	NPC82541
Intermediate Similarity	0.7164	NPC208890
Intermediate Similarity	0.7163	NPC41216
Intermediate Similarity	0.715	NPC471604
Intermediate Similarity	0.713	NPC195120
Intermediate Similarity	0.713	NPC87560
Intermediate Similarity	0.713	NPC182853
Intermediate Similarity	0.7129	NPC38961
Intermediate Similarity	0.7129	NPC1820
Intermediate Similarity	0.7108	NPC230313
Intermediate Similarity	0.7107	NPC283810
Intermediate Similarity	0.71	NPC83511
Intermediate Similarity	0.7095	NPC477161
Intermediate Similarity	0.7083	NPC195636
Intermediate Similarity	0.7079	NPC473008
Intermediate Similarity	0.7071	NPC190461
Intermediate Similarity	0.7062	NPC266425
Intermediate Similarity	0.7044	NPC22476
Intermediate Similarity	0.7032	NPC118189
Intermediate Similarity	0.7024	NPC243626
Intermediate Similarity	0.7024	NPC198401
Intermediate Similarity	0.7019	NPC138830
Intermediate Similarity	0.7019	NPC67904
Intermediate Similarity	0.7009	NPC61731
Intermediate Similarity	0.7009	NPC186569
Intermediate Similarity	0.7005	NPC17677
Intermediate Similarity	0.7005	NPC193906
Intermediate Similarity	0.7005	NPC23080
Remote Similarity	0.6995	NPC476569
Remote Similarity	0.6995	NPC85661
Remote Similarity	0.6991	NPC160113
Remote Similarity	0.6991	NPC476220
Remote Similarity	0.699	NPC477258
Remote Similarity	0.699	NPC470023
Remote Similarity	0.6986	NPC118154
Remote Similarity	0.6986	NPC157983
Remote Similarity	0.6986	NPC476069
Remote Similarity	0.6982	NPC476436
Remote Similarity	0.6979	NPC135006
Remote Similarity	0.6977	NPC127996
Remote Similarity	0.697	NPC287152
Remote Similarity	0.6967	NPC163829
Remote Similarity	0.6957	NPC161804
Remote Similarity	0.6957	NPC24228
Remote Similarity	0.6955	NPC128476
Remote Similarity	0.6955	NPC46259
Remote Similarity	0.6955	NPC76478
Remote Similarity	0.6954	NPC303581
Remote Similarity	0.6954	NPC67978
Remote Similarity	0.695	NPC27887
Remote Similarity	0.6948	NPC46679
Remote Similarity	0.6944	NPC124658
Remote Similarity	0.6944	NPC227361
Remote Similarity	0.6944	NPC473006
Remote Similarity	0.6943	NPC24954
Remote Similarity	0.6934	NPC158551
Remote Similarity	0.6931	NPC33902
Remote Similarity	0.6931	NPC276674
Remote Similarity	0.6916	NPC121510
Remote Similarity	0.6916	NPC171882
Remote Similarity	0.6905	NPC471489
Remote Similarity	0.6901	NPC16249
Remote Similarity	0.6897	NPC21425
Remote Similarity	0.6895	NPC134702
Remote Similarity	0.6895	NPC470708
Remote Similarity	0.6886	NPC291173
Remote Similarity	0.6884	NPC308267
Remote Similarity	0.6881	NPC249405
Remote Similarity	0.6881	NPC473007
Remote Similarity	0.6878	NPC7560
Remote Similarity	0.687	NPC476258
Remote Similarity	0.687	NPC304837
Remote Similarity	0.6866	NPC236668
Remote Similarity	0.6864	NPC288110
Remote Similarity	0.6863	NPC320088
Remote Similarity	0.6861	NPC19175
Remote Similarity	0.6853	NPC86469
Remote Similarity	0.685	NPC287588
Remote Similarity	0.6835	NPC146976
Remote Similarity	0.6835	NPC148391
Remote Similarity	0.6832	NPC179704
Remote Similarity	0.6829	NPC473569
Remote Similarity	0.6829	NPC312531
Remote Similarity	0.6828	NPC476429
Remote Similarity	0.6823	NPC301163
Remote Similarity	0.6823	NPC57512
Remote Similarity	0.682	NPC91234
Remote Similarity	0.6818	NPC164608
Remote Similarity	0.6812	NPC470017
Remote Similarity	0.6812	NPC154922
Remote Similarity	0.6808	NPC14339
Remote Similarity	0.6807	NPC303374
Remote Similarity	0.68	NPC470480
Remote Similarity	0.6794	NPC470021
Remote Similarity	0.6793	NPC213206
Remote Similarity	0.6793	NPC328750
Remote Similarity	0.6793	NPC188163
Remote Similarity	0.6793	NPC474915
Remote Similarity	0.6789	NPC114468
Remote Similarity	0.6787	NPC256422
Remote Similarity	0.6786	NPC231924
Remote Similarity	0.6786	NPC122886
Remote Similarity	0.6786	NPC115588
Remote Similarity	0.678	NPC172403
Remote Similarity	0.6763	NPC204970
Remote Similarity	0.6763	NPC206109
Remote Similarity	0.6763	NPC114039
Remote Similarity	0.6762	NPC234933
Remote Similarity	0.6759	NPC477160
Remote Similarity	0.6758	NPC2905
Remote Similarity	0.6758	NPC290227
Remote Similarity	0.6754	NPC476580
Remote Similarity	0.6748	NPC174629
Remote Similarity	0.6748	NPC45389
Remote Similarity	0.6744	NPC478075
Remote Similarity	0.6743	NPC116178
Remote Similarity	0.6742	NPC77777
Remote Similarity	0.6739	NPC314682
Remote Similarity	0.6733	NPC121400
Remote Similarity	0.6729	NPC87714
Remote Similarity	0.6727	NPC38964
Remote Similarity	0.6727	NPC240684
Remote Similarity	0.6726	NPC13249
Remote Similarity	0.6723	NPC120239
Remote Similarity	0.6717	NPC112336
Remote Similarity	0.6717	NPC474814
Remote Similarity	0.6716	NPC102760
Remote Similarity	0.6714	NPC473005
Remote Similarity	0.6712	NPC321166
Remote Similarity	0.6712	NPC217903
Remote Similarity	0.6711	NPC217176
Remote Similarity	0.6702	NPC476579
Remote Similarity	0.6701	NPC231198
Remote Similarity	0.67	NPC314659
Remote Similarity	0.6696	NPC253675
Remote Similarity	0.6683	NPC226708
Remote Similarity	0.6683	NPC473748
Remote Similarity	0.6683	NPC262725
Remote Similarity	0.6683	NPC32064
Remote Similarity	0.6681	NPC285254
Remote Similarity	0.6667	NPC111492
Remote Similarity	0.6667	NPC82056
Remote Similarity	0.6667	NPC113455
Remote Similarity	0.6667	NPC308197
Remote Similarity	0.6667	NPC474904
Remote Similarity	0.6667	NPC210437
Remote Similarity	0.6667	NPC270515

Drug Structure

NPD7255 OpenBabel08211711362D 39 41 0 0 0 0 0 0 0 0999 V2000 -4.3301 -4.5000 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -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 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 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 0.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 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 -8.6603 -3.0000 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 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -5.1962 -3.0000 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 -0.8660 -0.5000 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 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 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 -8.6603 -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 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 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 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 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 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 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 1 30 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 13 2 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 2 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 24 2 0 0 0 0 20 28 1 0 0 0 0 22 29 1 0 0 0 0 23 32 1 0 0 0 0 24 31 1 0 0 0 0 25 27 2 0 0 0 0 25 36 1 0 0 0 0 26 28 2 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 29 31 1 0 0 0 0 29 33 2 0 0 0 0 32 34 2 0 0 0 0 32 35 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010031
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	656770
ChEBI
CAS Number

Drug Properties

Molecular Weight	537.25
ALogP	-0.064
MLogP	3.55
XLogP	5.252
HDA	3
HBD	0
Rotatable Bonds	21
TPSA	103.61
RO5 Violation	2