NPASS drugs

Drug Information

Drug ID:	NPD7491
Drug Name:
Molecular Formula:	C30H40N4O6S
Canonical SMILES:	CCCCCCN=C(Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CCNC[C@@H](COc1ccc(cc1)O)O)O
Standard InCHI:	InChI=1S/C30H40N4O6S/c1-2-3-4-5-19-32-30(37)33-24-10-16-29(17-11-24)41(38,39)34-25-8-6-23(7-9-25)18-20-31-21-27(36)22-40-28-14-12-26(35)13-15-28/h6-17,27,31,34-36H,2-5,18-22H2,1H3,(H2,32,33,37)/t27-/m0/s1
Standard InCHIKey:	NYYJKMXNVNFOFQ-MHZLTWQESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7491

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	239
0.1-0.2	1577
0.2-0.3	9643
0.3-0.4	3566
0.4-0.5	11596
0.5-0.6	4145
0.6-0.7	124
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	0.6862	NPC203424
Remote Similarity	0.6862	NPC206372
Remote Similarity	0.6717	NPC473432
Remote Similarity	0.6649	NPC315257
Remote Similarity	0.6631	NPC245974
Remote Similarity	0.6573	NPC311357
Remote Similarity	0.6573	NPC471321
Remote Similarity	0.6573	NPC471306
Remote Similarity	0.657	NPC475411
Remote Similarity	0.6524	NPC247298
Remote Similarity	0.6493	NPC314948
Remote Similarity	0.6479	NPC25897
Remote Similarity	0.6464	NPC307123
Remote Similarity	0.6464	NPC97870
Remote Similarity	0.6464	NPC247018
Remote Similarity	0.6415	NPC478049
Remote Similarity	0.6404	NPC320242
Remote Similarity	0.6404	NPC136112
Remote Similarity	0.6404	NPC141739
Remote Similarity	0.6398	NPC212850
Remote Similarity	0.6398	NPC189724
Remote Similarity	0.6398	NPC168861
Remote Similarity	0.6398	NPC83289
Remote Similarity	0.6396	NPC292143
Remote Similarity	0.6396	NPC139506
Remote Similarity	0.6382	NPC208280
Remote Similarity	0.6378	NPC318591
Remote Similarity	0.6378	NPC231163
Remote Similarity	0.6359	NPC237227
Remote Similarity	0.6313	NPC473460
Remote Similarity	0.6305	NPC475215
Remote Similarity	0.6305	NPC108434
Remote Similarity	0.6298	NPC33902
Remote Similarity	0.6298	NPC276674
Remote Similarity	0.6296	NPC214368
Remote Similarity	0.6284	NPC473422
Remote Similarity	0.6244	NPC37205
Remote Similarity	0.6244	NPC160931
Remote Similarity	0.6238	NPC320088
Remote Similarity	0.6226	NPC79213
Remote Similarity	0.6225	NPC168153
Remote Similarity	0.6224	NPC10875
Remote Similarity	0.6224	NPC56635
Remote Similarity	0.6224	NPC10730
Remote Similarity	0.6209	NPC474059
Remote Similarity	0.619	NPC204546
Remote Similarity	0.6182	NPC476106
Remote Similarity	0.6181	NPC22014
Remote Similarity	0.6171	NPC477160
Remote Similarity	0.6161	NPC477186
Remote Similarity	0.6158	NPC85482
Remote Similarity	0.6154	NPC469831
Remote Similarity	0.6154	NPC13397
Remote Similarity	0.615	NPC288349
Remote Similarity	0.6147	NPC472329
Remote Similarity	0.6147	NPC472330
Remote Similarity	0.6143	NPC262725
Remote Similarity	0.6142	NPC2295
Remote Similarity	0.6142	NPC477564
Remote Similarity	0.6138	NPC314113
Remote Similarity	0.6134	NPC471032
Remote Similarity	0.6134	NPC470935
Remote Similarity	0.6127	NPC73280
Remote Similarity	0.6124	NPC469829
Remote Similarity	0.6122	NPC277669
Remote Similarity	0.6122	NPC76213
Remote Similarity	0.6121	NPC78284
Remote Similarity	0.6118	NPC313720
Remote Similarity	0.6118	NPC17160
Remote Similarity	0.6117	NPC214988
Remote Similarity	0.6114	NPC469830
Remote Similarity	0.6108	NPC471953
Remote Similarity	0.6108	NPC274732
Remote Similarity	0.6108	NPC195392
Remote Similarity	0.6103	NPC207824
Remote Similarity	0.6103	NPC60538
Remote Similarity	0.61	NPC191863
Remote Similarity	0.61	NPC133470
Remote Similarity	0.61	NPC289776
Remote Similarity	0.6087	NPC316161
Remote Similarity	0.6085	NPC36434
Remote Similarity	0.6082	NPC277857
Remote Similarity	0.6082	NPC115144
Remote Similarity	0.608	NPC29647
Remote Similarity	0.6078	NPC310894
Remote Similarity	0.6067	NPC41801
Remote Similarity	0.6062	NPC471080
Remote Similarity	0.6062	NPC469592
Remote Similarity	0.6061	NPC233926
Remote Similarity	0.6053	NPC298821
Remote Similarity	0.6045	NPC475085
Remote Similarity	0.6045	NPC291535
Remote Similarity	0.6045	NPC475112
Remote Similarity	0.6043	NPC132642
Remote Similarity	0.6039	NPC283152
Remote Similarity	0.6039	NPC285941
Remote Similarity	0.6034	NPC318357
Remote Similarity	0.6029	NPC42549
Remote Similarity	0.6029	NPC250846
Remote Similarity	0.6029	NPC240841
Remote Similarity	0.6029	NPC317272
Remote Similarity	0.6029	NPC256012
Remote Similarity	0.6029	NPC268503
Remote Similarity	0.6028	NPC175890
Remote Similarity	0.6028	NPC82457
Remote Similarity	0.6028	NPC48490
Remote Similarity	0.6028	NPC11296
Remote Similarity	0.6028	NPC274661
Remote Similarity	0.6026	NPC469594
Remote Similarity	0.6022	NPC328267
Remote Similarity	0.6022	NPC208757
Remote Similarity	0.6021	NPC123761
Remote Similarity	0.6019	NPC109925
Remote Similarity	0.6019	NPC313886
Remote Similarity	0.6017	NPC477532
Remote Similarity	0.601	NPC161155
Remote Similarity	0.601	NPC19555
Remote Similarity	0.601	NPC97004
Remote Similarity	0.601	NPC475393
Remote Similarity	0.601	NPC136951
Remote Similarity	0.6009	NPC471531
Remote Similarity	0.6	NPC191132
Remote Similarity	0.6	NPC210140
Remote Similarity	0.6	NPC60295
Remote Similarity	0.5991	NPC266931
Remote Similarity	0.5991	NPC276120
Remote Similarity	0.599	NPC100478
Remote Similarity	0.599	NPC222039
Remote Similarity	0.5989	NPC267237
Remote Similarity	0.5982	NPC128823
Remote Similarity	0.5982	NPC478005
Remote Similarity	0.5981	NPC474904
Remote Similarity	0.598	NPC4138
Remote Similarity	0.598	NPC134858
Remote Similarity	0.598	NPC121275
Remote Similarity	0.598	NPC284183
Remote Similarity	0.5979	NPC97282
Remote Similarity	0.5978	NPC263835
Remote Similarity	0.5974	NPC478007
Remote Similarity	0.5972	NPC79293
Remote Similarity	0.5972	NPC279401
Remote Similarity	0.5971	NPC225381
Remote Similarity	0.597	NPC79328
Remote Similarity	0.5964	NPC261388
Remote Similarity	0.5963	NPC243834
Remote Similarity	0.5963	NPC472191
Remote Similarity	0.5963	NPC70956
Remote Similarity	0.5962	NPC94862
Remote Similarity	0.5962	NPC477020
Remote Similarity	0.5962	NPC192135
Remote Similarity	0.5962	NPC66341
Remote Similarity	0.5961	NPC314725
Remote Similarity	0.5961	NPC254700
Remote Similarity	0.5961	NPC313375
Remote Similarity	0.5961	NPC247251
Remote Similarity	0.5961	NPC70172
Remote Similarity	0.5959	NPC63628
Remote Similarity	0.5959	NPC178466
Remote Similarity	0.5956	NPC471561
Remote Similarity	0.5956	NPC469589
Remote Similarity	0.5952	NPC190461
Remote Similarity	0.5951	NPC35627
Remote Similarity	0.5951	NPC81247
Remote Similarity	0.5951	NPC476573
Remote Similarity	0.5949	NPC160666
Remote Similarity	0.5947	NPC160607
Remote Similarity	0.5947	NPC14600
Remote Similarity	0.5947	NPC312770
Remote Similarity	0.5947	NPC204848
Remote Similarity	0.5947	NPC41473
Remote Similarity	0.5945	NPC256124
Remote Similarity	0.5944	NPC83279
Remote Similarity	0.5943	NPC138083
Remote Similarity	0.5943	NPC235194
Remote Similarity	0.5941	NPC85651
Remote Similarity	0.5941	NPC57105
Remote Similarity	0.5939	NPC139699
Remote Similarity	0.5939	NPC322283
Remote Similarity	0.5939	NPC114659
Remote Similarity	0.5938	NPC478013
Remote Similarity	0.5935	NPC116465
Remote Similarity	0.5935	NPC212237
Remote Similarity	0.5931	NPC233650
Remote Similarity	0.5931	NPC471652
Remote Similarity	0.5929	NPC25961
Remote Similarity	0.5926	NPC469722
Remote Similarity	0.5926	NPC475754
Remote Similarity	0.5923	NPC148124
Remote Similarity	0.5923	NPC478008
Remote Similarity	0.592	NPC291359
Remote Similarity	0.5917	NPC162653
Remote Similarity	0.5911	NPC223207
Remote Similarity	0.5909	NPC184161
Remote Similarity	0.5909	NPC212163
Remote Similarity	0.5909	NPC47672
Remote Similarity	0.5907	NPC283207
Remote Similarity	0.5905	NPC32064
Remote Similarity	0.5905	NPC222592
Remote Similarity	0.5905	NPC168486
Remote Similarity	0.5903	NPC471532

Drug Structure

NPD7491 OpenBabel08211712022D 47 49 0 0 1 0 0 0 0 0999 V2000 6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -7.7942 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -2.5981 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 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -6.0622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 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 -3.0000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0000 -6.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -6.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -6.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -6.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -7.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -7.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0000 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 4 1 0 0 0 0 4 5 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 23 2 0 0 0 0 7 9 2 0 0 0 0 7 23 1 0 0 0 0 8 25 2 0 0 0 0 9 25 1 0 0 0 0 10 16 1 0 0 0 0 10 24 2 0 0 0 0 11 17 2 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 26 2 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 28 2 0 0 0 0 15 28 1 0 0 0 0 16 29 2 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 32 1 0 0 0 0 20 31 1 0 0 0 0 21 31 1 0 0 0 0 22 27 1 0 0 0 0 22 40 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 27 21 1 6 0 0 0 27 36 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 30 32 2 3 0 0 0 30 33 1 0 0 0 0 30 37 1 0 0 0 0 31 42 1 0 0 0 0 33 43 1 0 0 0 0 34 41 1 0 0 0 0 34 44 1 0 0 0 0 35 45 1 0 0 0 0 36 46 1 0 0 0 0 37 47 1 0 0 0 0 38 41 2 0 0 0 0 39 41 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003854
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9829836
ChEBI
CAS Number

Drug Properties

Molecular Weight	584.27
ALogP	-3.5794
MLogP	3.55
XLogP	5.824
HDA	8
HBD	6
Rotatable Bonds	22
TPSA	160.89
RO5 Violation	3