NPASS drugs

Drug Information

Drug ID:	NPD7090
Drug Name:
Molecular Formula:	C28H36N2O7
Canonical SMILES:	COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)CCN(CCN(C)C)C
Standard InCHI:	InChI=1S/C28H36N2O7/c1-29(2)8-9-30(3)7-6-17-18-12-21-22(37-15-36-21)13-19(18)25(26-20(17)14-35-28(26)32)16-10-23(33-4)27(31)24(11-16)34-5/h10-13,17,20,25-26,31H,6-9,14-15H2,1-5H3/t17-,20-,25-,26+/m1/s1
Standard InCHIKey:	KLCCMMSKRMSMKI-QVNMXXJYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7090

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	181
0.1-0.2	895
0.2-0.3	2150
0.3-0.4	5651
0.4-0.5	7739
0.5-0.6	4022
0.6-0.7	8081
0.7-0.8	2092
0.8-0.85	71
0.85-0.9	8
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	0.8902	NPC103197
High Similarity	0.8902	NPC30009
High Similarity	0.8743	NPC163527
High Similarity	0.8743	NPC181168
High Similarity	0.8743	NPC115281
High Similarity	0.8639	NPC268718
High Similarity	0.8639	NPC150943
High Similarity	0.8639	NPC91634
Intermediate Similarity	0.8488	NPC14294
Intermediate Similarity	0.8488	NPC116759
Intermediate Similarity	0.8485	NPC668
Intermediate Similarity	0.8485	NPC474965
Intermediate Similarity	0.8485	NPC477695
Intermediate Similarity	0.8485	NPC216223
Intermediate Similarity	0.8485	NPC293757
Intermediate Similarity	0.8485	NPC174512
Intermediate Similarity	0.8485	NPC145569
Intermediate Similarity	0.8476	NPC104024
Intermediate Similarity	0.8476	NPC80230
Intermediate Similarity	0.8476	NPC65574
Intermediate Similarity	0.8476	NPC101755
Intermediate Similarity	0.8476	NPC304687
Intermediate Similarity	0.8462	NPC32373
Intermediate Similarity	0.8462	NPC237946
Intermediate Similarity	0.8448	NPC185498
Intermediate Similarity	0.8412	NPC207584
Intermediate Similarity	0.8412	NPC19947
Intermediate Similarity	0.8383	NPC477700
Intermediate Similarity	0.8373	NPC177476
Intermediate Similarity	0.8373	NPC262455
Intermediate Similarity	0.8372	NPC152424
Intermediate Similarity	0.8372	NPC100465
Intermediate Similarity	0.8352	NPC179240
Intermediate Similarity	0.8333	NPC477699
Intermediate Similarity	0.8323	NPC149505
Intermediate Similarity	0.8315	NPC470646
Intermediate Similarity	0.8314	NPC119910
Intermediate Similarity	0.8284	NPC245948
Intermediate Similarity	0.8284	NPC65591
Intermediate Similarity	0.8284	NPC178574
Intermediate Similarity	0.8274	NPC13985
Intermediate Similarity	0.8274	NPC210642
Intermediate Similarity	0.8274	NPC32079
Intermediate Similarity	0.8266	NPC288149
Intermediate Similarity	0.8266	NPC115624
Intermediate Similarity	0.8235	NPC136757
Intermediate Similarity	0.8229	NPC222531
Intermediate Similarity	0.8214	NPC24425
Intermediate Similarity	0.8208	NPC470637
Intermediate Similarity	0.8208	NPC96593
Intermediate Similarity	0.8197	NPC470642
Intermediate Similarity	0.8192	NPC117911
Intermediate Similarity	0.8187	NPC230098
Intermediate Similarity	0.8182	NPC306475
Intermediate Similarity	0.8129	NPC273578
Intermediate Similarity	0.8121	NPC477696
Intermediate Similarity	0.8121	NPC477697
Intermediate Similarity	0.8121	NPC273657
Intermediate Similarity	0.8121	NPC106920
Intermediate Similarity	0.8121	NPC470811
Intermediate Similarity	0.8095	NPC40654
Intermediate Similarity	0.8095	NPC262804
Intermediate Similarity	0.8081	NPC238834
Intermediate Similarity	0.8079	NPC174734
Intermediate Similarity	0.8079	NPC474042
Intermediate Similarity	0.8061	NPC40237
Intermediate Similarity	0.8061	NPC210354
Intermediate Similarity	0.8061	NPC176586
Intermediate Similarity	0.8061	NPC151423
Intermediate Similarity	0.8047	NPC477698
Intermediate Similarity	0.8047	NPC125570
Intermediate Similarity	0.8033	NPC18306
Intermediate Similarity	0.8024	NPC477702
Intermediate Similarity	0.8021	NPC80472
Intermediate Similarity	0.8012	NPC56184
Intermediate Similarity	0.8011	NPC474745
Intermediate Similarity	0.8	NPC29599
Intermediate Similarity	0.8	NPC166137
Intermediate Similarity	0.8	NPC282291
Intermediate Similarity	0.7978	NPC475981
Intermediate Similarity	0.7978	NPC474746
Intermediate Similarity	0.7977	NPC234730
Intermediate Similarity	0.7976	NPC212890
Intermediate Similarity	0.7967	NPC196771
Intermediate Similarity	0.7965	NPC474606
Intermediate Similarity	0.7964	NPC92693
Intermediate Similarity	0.7964	NPC218841
Intermediate Similarity	0.7964	NPC191158
Intermediate Similarity	0.7964	NPC177644
Intermediate Similarity	0.7964	NPC475000
Intermediate Similarity	0.7956	NPC474325
Intermediate Similarity	0.7953	NPC164082
Intermediate Similarity	0.7952	NPC191231
Intermediate Similarity	0.7926	NPC33256
Intermediate Similarity	0.791	NPC22130
Intermediate Similarity	0.791	NPC116838
Intermediate Similarity	0.791	NPC76687
Intermediate Similarity	0.7907	NPC476434
Intermediate Similarity	0.7907	NPC471154
Intermediate Similarity	0.7903	NPC82763
Intermediate Similarity	0.7901	NPC237044
Intermediate Similarity	0.7887	NPC258128
Intermediate Similarity	0.7876	NPC169605
Intermediate Similarity	0.787	NPC193779
Intermediate Similarity	0.7861	NPC61604
Intermediate Similarity	0.7861	NPC473236
Intermediate Similarity	0.7861	NPC115466
Intermediate Similarity	0.7861	NPC245615
Intermediate Similarity	0.7861	NPC299706
Intermediate Similarity	0.7861	NPC319549
Intermediate Similarity	0.7857	NPC27159
Intermediate Similarity	0.7853	NPC239890
Intermediate Similarity	0.7853	NPC209411
Intermediate Similarity	0.7849	NPC475756
Intermediate Similarity	0.7849	NPC303519
Intermediate Similarity	0.7845	NPC304675
Intermediate Similarity	0.7841	NPC474043
Intermediate Similarity	0.7833	NPC311912
Intermediate Similarity	0.7831	NPC177868
Intermediate Similarity	0.7829	NPC473900
Intermediate Similarity	0.7829	NPC478055
Intermediate Similarity	0.7826	NPC229234
Intermediate Similarity	0.7811	NPC223185
Intermediate Similarity	0.7802	NPC178737
Intermediate Similarity	0.7798	NPC474288
Intermediate Similarity	0.7796	NPC162694
Intermediate Similarity	0.779	NPC88557
Intermediate Similarity	0.7784	NPC218092
Intermediate Similarity	0.7784	NPC162851
Intermediate Similarity	0.7784	NPC246474
Intermediate Similarity	0.7778	NPC304821
Intermediate Similarity	0.7778	NPC474708
Intermediate Similarity	0.7771	NPC38699
Intermediate Similarity	0.7771	NPC476065
Intermediate Similarity	0.7765	NPC3982
Intermediate Similarity	0.7765	NPC33832
Intermediate Similarity	0.776	NPC329816
Intermediate Similarity	0.774	NPC215400
Intermediate Similarity	0.774	NPC230531
Intermediate Similarity	0.7738	NPC52664
Intermediate Similarity	0.7738	NPC253481
Intermediate Similarity	0.7738	NPC287124
Intermediate Similarity	0.7738	NPC253722
Intermediate Similarity	0.7738	NPC31751
Intermediate Similarity	0.7735	NPC79322
Intermediate Similarity	0.7732	NPC235698
Intermediate Similarity	0.7727	NPC163635
Intermediate Similarity	0.7725	NPC24260
Intermediate Similarity	0.7722	NPC475845
Intermediate Similarity	0.7719	NPC116019
Intermediate Similarity	0.7714	NPC178195
Intermediate Similarity	0.7714	NPC348849
Intermediate Similarity	0.7709	NPC198796
Intermediate Similarity	0.7697	NPC72796
Intermediate Similarity	0.7697	NPC211386
Intermediate Similarity	0.7697	NPC44245
Intermediate Similarity	0.7697	NPC474770
Intermediate Similarity	0.7692	NPC12728
Intermediate Similarity	0.7692	NPC255566
Intermediate Similarity	0.7692	NPC298317
Intermediate Similarity	0.7692	NPC185071
Intermediate Similarity	0.7688	NPC158635
Intermediate Similarity	0.7688	NPC260781
Intermediate Similarity	0.7688	NPC218041
Intermediate Similarity	0.7688	NPC145979
Intermediate Similarity	0.7688	NPC225815
Intermediate Similarity	0.7688	NPC469706
Intermediate Similarity	0.7688	NPC469707
Intermediate Similarity	0.7688	NPC182368
Intermediate Similarity	0.7688	NPC185955
Intermediate Similarity	0.7688	NPC473989
Intermediate Similarity	0.7688	NPC9933
Intermediate Similarity	0.7688	NPC214326
Intermediate Similarity	0.7688	NPC229882
Intermediate Similarity	0.7684	NPC475592
Intermediate Similarity	0.7684	NPC143328
Intermediate Similarity	0.768	NPC118162
Intermediate Similarity	0.768	NPC83049
Intermediate Similarity	0.768	NPC320471
Intermediate Similarity	0.768	NPC2173
Intermediate Similarity	0.768	NPC202771
Intermediate Similarity	0.768	NPC328700
Intermediate Similarity	0.768	NPC119818
Intermediate Similarity	0.7679	NPC100675
Intermediate Similarity	0.7674	NPC211296
Intermediate Similarity	0.7674	NPC130449
Intermediate Similarity	0.7674	NPC248132
Intermediate Similarity	0.7672	NPC226708
Intermediate Similarity	0.7668	NPC475654
Intermediate Similarity	0.7667	NPC57812
Intermediate Similarity	0.7667	NPC474324
Intermediate Similarity	0.7661	NPC472560
Intermediate Similarity	0.7661	NPC154971
Intermediate Similarity	0.7661	NPC252286
Intermediate Similarity	0.766	NPC29531
Intermediate Similarity	0.766	NPC186546
Intermediate Similarity	0.766	NPC476576
Intermediate Similarity	0.7654	NPC180306
Intermediate Similarity	0.7651	NPC11453
Intermediate Similarity	0.765	NPC128560

Drug Structure

NPD7090 OpenBabel08211711362D 38 42 0 0 1 0 0 0 0 0999 V2000 5.0029 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5418 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0029 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4049 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -4.0000 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 5.9540 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 16 2 0 0 0 0 10 23 1 0 0 0 0 11 16 1 0 0 0 0 11 24 2 0 0 0 0 12 18 2 0 0 0 0 12 21 1 0 0 0 0 13 19 2 0 0 0 0 13 22 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 6 1 6 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 25 1 0 0 0 0 20 14 1 6 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 27 2 0 0 0 0 23 33 1 0 0 0 0 24 27 1 0 0 0 0 24 34 1 0 0 0 0 25 16 1 1 0 0 0 25 26 1 0 0 0 0 26 28 1 1 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 35 1 0 0 0 0 31 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000290
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918225
ChEBI
CAS Number

Drug Properties

Molecular Weight	512.25
ALogP	-1.3526
MLogP	3.55
XLogP	1.708
HDA	4
HBD	1
Rotatable Bonds	15
TPSA	89.93
RO5 Violation	0