NPASS drugs

Drug Information

Drug ID:	NPD7593
Drug Name:
Molecular Formula:	C31H37N5O3
Canonical SMILES:	CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)Cc1ccc2c(c1)c(=N)[nH][nH]2)Cc1ccccc1)O
Standard InCHI:	InChI=1S/C31H37N5O3/c1-2-3-16-35-26(18-21-10-6-4-7-11-21)28(37)29(38)27(19-22-12-8-5-9-13-22)36(31(35)39)20-23-14-15-25-24(17-23)30(32)34-33-25/h4-15,17,26-29,37-38H,2-3,16,18-20H2,1H3,(H3,32,33,34)/t26-,27-,28+,29+/m1/s1
Standard InCHIKey:	CGEJBZXGNPASAG-GKQHHHCTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7593

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	186
0.1-0.2	1067
0.2-0.3	7221
0.3-0.4	15881
0.4-0.5	4337
0.5-0.6	2061
0.6-0.7	137
0.7-0.8	0
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
Remote Similarity	0.672	NPC189812
Remote Similarity	0.672	NPC329688
Remote Similarity	0.6686	NPC212799
Remote Similarity	0.6686	NPC254798
Remote Similarity	0.6684	NPC256288
Remote Similarity	0.6649	NPC2933
Remote Similarity	0.6615	NPC259626
Remote Similarity	0.6593	NPC68650
Remote Similarity	0.658	NPC473615
Remote Similarity	0.6564	NPC328683
Remote Similarity	0.6564	NPC283130
Remote Similarity	0.6546	NPC229484
Remote Similarity	0.6534	NPC264589
Remote Similarity	0.6514	NPC311330
Remote Similarity	0.6514	NPC472103
Remote Similarity	0.6513	NPC292675
Remote Similarity	0.6503	NPC73655
Remote Similarity	0.6474	NPC243162
Remote Similarity	0.6455	NPC475097
Remote Similarity	0.6443	NPC307396
Remote Similarity	0.644	NPC270009
Remote Similarity	0.6436	NPC355
Remote Similarity	0.6413	NPC472102
Remote Similarity	0.6413	NPC309531
Remote Similarity	0.6402	NPC34508
Remote Similarity	0.6378	NPC191863
Remote Similarity	0.6378	NPC133470
Remote Similarity	0.6378	NPC289776
Remote Similarity	0.6369	NPC109787
Remote Similarity	0.6364	NPC276430
Remote Similarity	0.6348	NPC472100
Remote Similarity	0.6331	NPC226662
Remote Similarity	0.6298	NPC314957
Remote Similarity	0.6298	NPC475763
Remote Similarity	0.6281	NPC243716
Remote Similarity	0.6269	NPC133261
Remote Similarity	0.6257	NPC324445
Remote Similarity	0.6256	NPC19679
Remote Similarity	0.6256	NPC477159
Remote Similarity	0.625	NPC471155
Remote Similarity	0.625	NPC94167
Remote Similarity	0.625	NPC172937
Remote Similarity	0.625	NPC477156
Remote Similarity	0.625	NPC477157
Remote Similarity	0.6223	NPC470508
Remote Similarity	0.622	NPC270241
Remote Similarity	0.6216	NPC104345
Remote Similarity	0.6213	NPC476950
Remote Similarity	0.6205	NPC192270
Remote Similarity	0.6203	NPC472101
Remote Similarity	0.6203	NPC16667
Remote Similarity	0.6203	NPC472117
Remote Similarity	0.6203	NPC472120
Remote Similarity	0.6202	NPC225400
Remote Similarity	0.6198	NPC472586
Remote Similarity	0.6173	NPC101139
Remote Similarity	0.6172	NPC472538
Remote Similarity	0.6172	NPC470786
Remote Similarity	0.6163	NPC476687
Remote Similarity	0.6163	NPC476689
Remote Similarity	0.6163	NPC476685
Remote Similarity	0.6162	NPC94752
Remote Similarity	0.6162	NPC474707
Remote Similarity	0.6162	NPC84317
Remote Similarity	0.6154	NPC318086
Remote Similarity	0.615	NPC471195
Remote Similarity	0.615	NPC471196
Remote Similarity	0.6146	NPC106118
Remote Similarity	0.6146	NPC285622
Remote Similarity	0.6139	NPC474177
Remote Similarity	0.6138	NPC472106
Remote Similarity	0.6132	NPC320968
Remote Similarity	0.6126	NPC280548
Remote Similarity	0.6124	NPC471191
Remote Similarity	0.6124	NPC477173
Remote Similarity	0.6117	NPC476231
Remote Similarity	0.6117	NPC85651
Remote Similarity	0.6111	NPC116519
Remote Similarity	0.6111	NPC248601
Remote Similarity	0.6108	NPC252878
Remote Similarity	0.6103	NPC475094
Remote Similarity	0.6103	NPC472443
Remote Similarity	0.61	NPC65215
Remote Similarity	0.61	NPC173028
Remote Similarity	0.61	NPC284706
Remote Similarity	0.61	NPC46413
Remote Similarity	0.6096	NPC67056
Remote Similarity	0.6096	NPC154478
Remote Similarity	0.6096	NPC471122
Remote Similarity	0.6095	NPC470488
Remote Similarity	0.6091	NPC313884
Remote Similarity	0.6091	NPC472108
Remote Similarity	0.6091	NPC139291
Remote Similarity	0.6091	NPC472444
Remote Similarity	0.6091	NPC98371
Remote Similarity	0.6091	NPC472109
Remote Similarity	0.6091	NPC472110
Remote Similarity	0.6089	NPC315266
Remote Similarity	0.6087	NPC475506
Remote Similarity	0.6085	NPC113056
Remote Similarity	0.6085	NPC40779
Remote Similarity	0.6085	NPC189116
Remote Similarity	0.6085	NPC138293
Remote Similarity	0.6082	NPC101372
Remote Similarity	0.6075	NPC471663
Remote Similarity	0.6071	NPC300688
Remote Similarity	0.6071	NPC11149
Remote Similarity	0.6071	NPC46427
Remote Similarity	0.607	NPC95783
Remote Similarity	0.6062	NPC473743
Remote Similarity	0.6062	NPC472123
Remote Similarity	0.6058	NPC155143
Remote Similarity	0.6053	NPC471124
Remote Similarity	0.605	NPC317030
Remote Similarity	0.605	NPC204565
Remote Similarity	0.6032	NPC472121
Remote Similarity	0.603	NPC52262
Remote Similarity	0.6029	NPC221687
Remote Similarity	0.6029	NPC133366
Remote Similarity	0.6029	NPC295548
Remote Similarity	0.6028	NPC75634
Remote Similarity	0.6021	NPC300631
Remote Similarity	0.6021	NPC278887
Remote Similarity	0.602	NPC97526
Remote Similarity	0.602	NPC119652
Remote Similarity	0.6019	NPC473640
Remote Similarity	0.6011	NPC7817
Remote Similarity	0.6011	NPC475168
Remote Similarity	0.6009	NPC475422
Remote Similarity	0.6	NPC472122
Remote Similarity	0.6	NPC184437
Remote Similarity	0.6	NPC97100
Remote Similarity	0.6	NPC54744
Remote Similarity	0.6	NPC313449
Remote Similarity	0.6	NPC311276
Remote Similarity	0.6	NPC24594
Remote Similarity	0.6	NPC473375
Remote Similarity	0.5991	NPC87755
Remote Similarity	0.599	NPC154293
Remote Similarity	0.599	NPC201700
Remote Similarity	0.599	NPC32200
Remote Similarity	0.599	NPC63751
Remote Similarity	0.599	NPC329858
Remote Similarity	0.5989	NPC285469
Remote Similarity	0.5989	NPC29285
Remote Similarity	0.5989	NPC122553
Remote Similarity	0.5988	NPC473322
Remote Similarity	0.5988	NPC476990
Remote Similarity	0.5982	NPC470729
Remote Similarity	0.5982	NPC477176
Remote Similarity	0.5981	NPC193761
Remote Similarity	0.5979	NPC473880
Remote Similarity	0.5979	NPC97525
Remote Similarity	0.5978	NPC22082
Remote Similarity	0.5978	NPC186284
Remote Similarity	0.5973	NPC64216
Remote Similarity	0.5972	NPC478157
Remote Similarity	0.5971	NPC471199
Remote Similarity	0.5971	NPC229332
Remote Similarity	0.597	NPC285841
Remote Similarity	0.5969	NPC293472
Remote Similarity	0.5969	NPC68354
Remote Similarity	0.5969	NPC151939
Remote Similarity	0.5969	NPC326575
Remote Similarity	0.5969	NPC14849
Remote Similarity	0.5968	NPC471132
Remote Similarity	0.5962	NPC478158
Remote Similarity	0.5962	NPC162860
Remote Similarity	0.596	NPC233936
Remote Similarity	0.5959	NPC472118
Remote Similarity	0.5957	NPC469762
Remote Similarity	0.5957	NPC222029
Remote Similarity	0.5957	NPC24617
Remote Similarity	0.5956	NPC474877
Remote Similarity	0.5952	NPC477179
Remote Similarity	0.5952	NPC202521
Remote Similarity	0.5949	NPC470548
Remote Similarity	0.5949	NPC469938
Remote Similarity	0.5947	NPC286871
Remote Similarity	0.5947	NPC99632
Remote Similarity	0.5947	NPC282339
Remote Similarity	0.5947	NPC176983
Remote Similarity	0.5946	NPC66936
Remote Similarity	0.5946	NPC122590
Remote Similarity	0.5945	NPC471192
Remote Similarity	0.5943	NPC323927
Remote Similarity	0.5941	NPC213629
Remote Similarity	0.5939	NPC474041
Remote Similarity	0.5939	NPC147298
Remote Similarity	0.5939	NPC182057
Remote Similarity	0.5939	NPC131450
Remote Similarity	0.5938	NPC279527
Remote Similarity	0.5938	NPC214960
Remote Similarity	0.5938	NPC160105
Remote Similarity	0.5936	NPC38736
Remote Similarity	0.5936	NPC207726
Remote Similarity	0.593	NPC478079
Remote Similarity	0.5926	NPC276085
Remote Similarity	0.5926	NPC114806
Remote Similarity	0.5924	NPC477181

Drug Structure

NPD7593 OpenBabel08211712022D 44 48 0 0 1 0 0 0 0 0999 V2000 5.2297 2.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8442 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0026 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8232 -6.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4393 -1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5687 0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 -6.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9722 -5.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4421 -1.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5715 0.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1105 -5.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1904 -4.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1641 0.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0110 -0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4777 -4.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0082 -0.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 -4.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4477 -1.0543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6267 -3.1460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9477 -1.9204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5823 -2.8512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 -1.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 0.6386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 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 4.4588 -0.9053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 -2.5827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9449 -1.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -3.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7949 -1.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 1.5897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5082 -2.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2374 -3.3618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 25 1 0 0 0 0 16 35 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 24 25 2 0 0 0 0 24 30 1 0 0 0 0 25 33 1 0 0 0 0 26 18 1 6 0 0 0 26 28 1 0 0 0 0 26 35 1 0 0 0 0 27 19 1 1 0 0 0 27 29 1 0 0 0 0 27 36 1 0 0 0 0 28 29 1 0 0 0 0 28 37 1 6 0 0 0 29 38 1 1 0 0 0 30 32 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 31 39 2 0 0 0 0 32 40 1 0 0 0 0 33 34 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 37 43 1 0 0 0 0 38 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015763
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	527.29
ALogP	-3.0236
MLogP	3.99
XLogP	8.955
HDA	8
HBD	5
Rotatable Bonds	12
TPSA	111.92
RO5 Violation	1