NPASS drugs

Drug Information

Drug ID:	NPD7501
Drug Name:
Molecular Formula:	C30H42N2O9
Canonical SMILES:	COCCN(C(=O)Cc1c(c(O)cc(c1CC)O)C(=O)c1ccc(c(c1)OC)OCCN1CCOCC1)CCOC
Standard InCHI:	InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3
Standard InCHIKey:	VFUXSYAXEKYYMB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7501

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	237
0.1-0.2	1166
0.2-0.3	3161
0.3-0.4	8073
0.4-0.5	4377
0.5-0.6	4195
0.6-0.7	6014
0.7-0.8	3635
0.8-0.85	30
0.85-0.9	2
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	0.8824	NPC83019
High Similarity	0.877	NPC204580
Intermediate Similarity	0.8317	NPC82056
Intermediate Similarity	0.8308	NPC38964
Intermediate Similarity	0.8177	NPC474187
Intermediate Similarity	0.8172	NPC309692
Intermediate Similarity	0.8158	NPC469437
Intermediate Similarity	0.8152	NPC129578
Intermediate Similarity	0.8148	NPC18306
Intermediate Similarity	0.8122	NPC299436
Intermediate Similarity	0.8122	NPC475886
Intermediate Similarity	0.8122	NPC474287
Intermediate Similarity	0.8112	NPC316164
Intermediate Similarity	0.8077	NPC474186
Intermediate Similarity	0.8077	NPC475883
Intermediate Similarity	0.8077	NPC474351
Intermediate Similarity	0.8063	NPC208890
Intermediate Similarity	0.804	NPC314946
Intermediate Similarity	0.8033	NPC201800
Intermediate Similarity	0.8022	NPC36217
Intermediate Similarity	0.8011	NPC472963
Intermediate Similarity	0.8011	NPC217677
Intermediate Similarity	0.8011	NPC136674
Intermediate Similarity	0.8011	NPC165977
Intermediate Similarity	0.8	NPC226025
Intermediate Similarity	0.8	NPC255807
Intermediate Similarity	0.8	NPC168247
Intermediate Similarity	0.8	NPC31018
Intermediate Similarity	0.8	NPC230149
Intermediate Similarity	0.8	NPC117992
Intermediate Similarity	0.8	NPC152951
Intermediate Similarity	0.8	NPC57674
Intermediate Similarity	0.7989	NPC7483
Intermediate Similarity	0.7978	NPC40491
Intermediate Similarity	0.7978	NPC278052
Intermediate Similarity	0.7967	NPC235448
Intermediate Similarity	0.7967	NPC210459
Intermediate Similarity	0.7962	NPC315914
Intermediate Similarity	0.7957	NPC227683
Intermediate Similarity	0.7956	NPC472907
Intermediate Similarity	0.7946	NPC293319
Intermediate Similarity	0.7944	NPC70433
Intermediate Similarity	0.7944	NPC472905
Intermediate Similarity	0.7944	NPC227337
Intermediate Similarity	0.7944	NPC273462
Intermediate Similarity	0.7944	NPC49402
Intermediate Similarity	0.7944	NPC33051
Intermediate Similarity	0.7935	NPC229632
Intermediate Similarity	0.7935	NPC472964
Intermediate Similarity	0.7923	NPC472902
Intermediate Similarity	0.7923	NPC321399
Intermediate Similarity	0.7923	NPC471973
Intermediate Similarity	0.7923	NPC474960
Intermediate Similarity	0.7923	NPC320359
Intermediate Similarity	0.7923	NPC228785
Intermediate Similarity	0.7923	NPC56085
Intermediate Similarity	0.7923	NPC14353
Intermediate Similarity	0.7912	NPC299520
Intermediate Similarity	0.7912	NPC181960
Intermediate Similarity	0.7912	NPC180011
Intermediate Similarity	0.7912	NPC304008
Intermediate Similarity	0.7912	NPC129684
Intermediate Similarity	0.7912	NPC187745
Intermediate Similarity	0.7912	NPC161960
Intermediate Similarity	0.7912	NPC219867
Intermediate Similarity	0.7912	NPC291508
Intermediate Similarity	0.791	NPC314596
Intermediate Similarity	0.7903	NPC39091
Intermediate Similarity	0.7901	NPC256925
Intermediate Similarity	0.7892	NPC197168
Intermediate Similarity	0.7892	NPC186686
Intermediate Similarity	0.7892	NPC220313
Intermediate Similarity	0.7892	NPC236132
Intermediate Similarity	0.7892	NPC474350
Intermediate Similarity	0.7892	NPC474240
Intermediate Similarity	0.7889	NPC477231
Intermediate Similarity	0.7889	NPC257648
Intermediate Similarity	0.7884	NPC329816
Intermediate Similarity	0.7884	NPC327005
Intermediate Similarity	0.788	NPC258331
Intermediate Similarity	0.788	NPC61010
Intermediate Similarity	0.788	NPC266314
Intermediate Similarity	0.788	NPC472634
Intermediate Similarity	0.7869	NPC204879
Intermediate Similarity	0.7869	NPC100123
Intermediate Similarity	0.7861	NPC218226
Intermediate Similarity	0.7857	NPC195796
Intermediate Similarity	0.7857	NPC115853
Intermediate Similarity	0.7857	NPC35038
Intermediate Similarity	0.7857	NPC472455
Intermediate Similarity	0.7857	NPC472626
Intermediate Similarity	0.7857	NPC209614
Intermediate Similarity	0.7857	NPC291878
Intermediate Similarity	0.7857	NPC278778
Intermediate Similarity	0.7857	NPC470328
Intermediate Similarity	0.7849	NPC475888
Intermediate Similarity	0.7849	NPC472277
Intermediate Similarity	0.7849	NPC326520
Intermediate Similarity	0.7849	NPC303174
Intermediate Similarity	0.7849	NPC239752
Intermediate Similarity	0.7849	NPC25361
Intermediate Similarity	0.7849	NPC275780
Intermediate Similarity	0.7849	NPC472450
Intermediate Similarity	0.7845	NPC469550
Intermediate Similarity	0.7845	NPC472915
Intermediate Similarity	0.7842	NPC99723
Intermediate Similarity	0.7838	NPC211107
Intermediate Similarity	0.7838	NPC474150
Intermediate Similarity	0.7838	NPC474162
Intermediate Similarity	0.7833	NPC31363
Intermediate Similarity	0.7826	NPC472630
Intermediate Similarity	0.7826	NPC472631
Intermediate Similarity	0.7814	NPC476981
Intermediate Similarity	0.7814	NPC241904
Intermediate Similarity	0.7814	NPC472598
Intermediate Similarity	0.7814	NPC27337
Intermediate Similarity	0.7814	NPC284820
Intermediate Similarity	0.7814	NPC300727
Intermediate Similarity	0.7814	NPC36852
Intermediate Similarity	0.7814	NPC218313
Intermediate Similarity	0.7814	NPC52889
Intermediate Similarity	0.7814	NPC474055
Intermediate Similarity	0.7814	NPC474681
Intermediate Similarity	0.7814	NPC78225
Intermediate Similarity	0.7814	NPC262286
Intermediate Similarity	0.7814	NPC473272
Intermediate Similarity	0.7814	NPC236796
Intermediate Similarity	0.7807	NPC272502
Intermediate Similarity	0.7807	NPC170245
Intermediate Similarity	0.7807	NPC43319
Intermediate Similarity	0.7807	NPC477517
Intermediate Similarity	0.7807	NPC119589
Intermediate Similarity	0.7807	NPC235610
Intermediate Similarity	0.7806	NPC264938
Intermediate Similarity	0.7802	NPC477503
Intermediate Similarity	0.7802	NPC472909
Intermediate Similarity	0.7802	NPC37392
Intermediate Similarity	0.7802	NPC45849
Intermediate Similarity	0.7802	NPC67396
Intermediate Similarity	0.7802	NPC472280
Intermediate Similarity	0.7802	NPC200761
Intermediate Similarity	0.7802	NPC470327
Intermediate Similarity	0.7802	NPC234255
Intermediate Similarity	0.7801	NPC473562
Intermediate Similarity	0.78	NPC286135
Intermediate Similarity	0.7796	NPC248638
Intermediate Similarity	0.7796	NPC189473
Intermediate Similarity	0.7796	NPC23298
Intermediate Similarity	0.7796	NPC152659
Intermediate Similarity	0.7796	NPC205265
Intermediate Similarity	0.7796	NPC124038
Intermediate Similarity	0.7796	NPC41301
Intermediate Similarity	0.7796	NPC472281
Intermediate Similarity	0.7796	NPC236521
Intermediate Similarity	0.7796	NPC18100
Intermediate Similarity	0.779	NPC474993
Intermediate Similarity	0.779	NPC237994
Intermediate Similarity	0.779	NPC472912
Intermediate Similarity	0.779	NPC260979
Intermediate Similarity	0.7784	NPC234644
Intermediate Similarity	0.7784	NPC471499
Intermediate Similarity	0.7784	NPC471212
Intermediate Similarity	0.7784	NPC32694
Intermediate Similarity	0.7784	NPC472906
Intermediate Similarity	0.7784	NPC134783
Intermediate Similarity	0.7784	NPC474239
Intermediate Similarity	0.7784	NPC26326
Intermediate Similarity	0.7784	NPC66288
Intermediate Similarity	0.7784	NPC57715
Intermediate Similarity	0.7784	NPC471211
Intermediate Similarity	0.7784	NPC471210
Intermediate Similarity	0.7778	NPC338131
Intermediate Similarity	0.7778	NPC151473
Intermediate Similarity	0.7778	NPC29231
Intermediate Similarity	0.7772	NPC95936
Intermediate Similarity	0.7772	NPC476242
Intermediate Similarity	0.7772	NPC85121
Intermediate Similarity	0.7772	NPC55738
Intermediate Similarity	0.7772	NPC250214
Intermediate Similarity	0.7772	NPC184755
Intermediate Similarity	0.7772	NPC74178
Intermediate Similarity	0.7766	NPC474024
Intermediate Similarity	0.7766	NPC6588
Intermediate Similarity	0.7766	NPC150131
Intermediate Similarity	0.7766	NPC477154
Intermediate Similarity	0.7766	NPC117854
Intermediate Similarity	0.7766	NPC470646
Intermediate Similarity	0.776	NPC24640
Intermediate Similarity	0.776	NPC142339
Intermediate Similarity	0.776	NPC133970
Intermediate Similarity	0.776	NPC6633
Intermediate Similarity	0.776	NPC5322
Intermediate Similarity	0.776	NPC470600
Intermediate Similarity	0.776	NPC68093
Intermediate Similarity	0.776	NPC138243
Intermediate Similarity	0.776	NPC274730
Intermediate Similarity	0.776	NPC472916
Intermediate Similarity	0.776	NPC191146
Intermediate Similarity	0.7754	NPC62261
Intermediate Similarity	0.7754	NPC300053

Drug Structure

NPD7501 OpenBabel08211712022D 43 45 0 0 0 0 0 0 0 0999 V2000 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -7.5000 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 -5.1962 -2.0000 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 -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 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 -3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 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 -0.8660 -0.5000 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 -3.4641 -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 -4.3301 -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 -4.3301 -0.5000 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 0.8660 -0.5000 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 -4.3301 -3.5000 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 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -6.5000 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 5.1962 -3.0000 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 -5.1962 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 26 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 9 16 1 0 0 0 0 9 31 1 0 0 0 0 10 17 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 40 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 27 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 30 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 29 1 0 0 0 0 24 33 1 0 0 0 0 25 29 2 0 0 0 0 25 34 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 39 1 0 0 0 0 28 32 1 0 0 0 0 28 35 2 0 0 0 0 29 30 1 0 0 0 0 30 36 2 0 0 0 0 33 42 1 0 0 0 0 34 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002533
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23116322
ChEBI
CAS Number

Drug Properties

Molecular Weight	574.29
ALogP	-1.8119
MLogP	3.55
XLogP	0.941
HDA	7
HBD	2
Rotatable Bonds	23
TPSA	127.23
RO5 Violation	1