NPASS drugs

Drug Information

Drug ID:	NPD7670
Drug Name:
Molecular Formula:	C32H30N4O11
Canonical SMILES:	COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)OC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)OC)C)C
Standard InCHI:	InChI=1S/C32H30N4O11/c1-15-23(29(37)45-5)27(19-9-7-11-21(13-19)35(41)42)25(17(3)33-15)31(39)47-32(40)26-18(4)34-16(2)24(30(38)46-6)28(26)20-10-8-12-22(14-20)36(43)44/h7-14,27-28,33-34H,1-6H3/t27-,28+
Standard InCHIKey:	PZNZOWSLQRURNA-HNRBIFIRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7670

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	170
0.1-0.2	958
0.2-0.3	3125
0.3-0.4	9023
0.4-0.5	14877
0.5-0.6	2625
0.6-0.7	108
0.7-0.8	1
0.8-0.85	0
0.85-0.9	3
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	0.8933	NPC63370
High Similarity	0.8933	NPC36836
High Similarity	0.8767	NPC190945
Intermediate Similarity	0.7019	NPC282578
Remote Similarity	0.6795	NPC314473
Remote Similarity	0.6765	NPC123241
Remote Similarity	0.6742	NPC186669
Remote Similarity	0.6723	NPC469726
Remote Similarity	0.6723	NPC329338
Remote Similarity	0.6667	NPC122235
Remote Similarity	0.6647	NPC293458
Remote Similarity	0.6646	NPC159722
Remote Similarity	0.6628	NPC193410
Remote Similarity	0.6623	NPC226794
Remote Similarity	0.6591	NPC224970
Remote Similarity	0.6591	NPC223595
Remote Similarity	0.6591	NPC167724
Remote Similarity	0.659	NPC248117
Remote Similarity	0.6573	NPC307640
Remote Similarity	0.657	NPC61013
Remote Similarity	0.6522	NPC49184
Remote Similarity	0.6519	NPC6974
Remote Similarity	0.6503	NPC319645
Remote Similarity	0.65	NPC203202
Remote Similarity	0.65	NPC264482
Remote Similarity	0.6467	NPC97584
Remote Similarity	0.6429	NPC99043
Remote Similarity	0.6429	NPC218594
Remote Similarity	0.642	NPC173295
Remote Similarity	0.64	NPC474058
Remote Similarity	0.6369	NPC474926
Remote Similarity	0.6369	NPC472165
Remote Similarity	0.6353	NPC242000
Remote Similarity	0.6347	NPC308197
Remote Similarity	0.634	NPC64340
Remote Similarity	0.633	NPC316405
Remote Similarity	0.6329	NPC314278
Remote Similarity	0.6324	NPC159963
Remote Similarity	0.6291	NPC472164
Remote Similarity	0.6277	NPC14994
Remote Similarity	0.6258	NPC279385
Remote Similarity	0.6258	NPC179605
Remote Similarity	0.625	NPC36495
Remote Similarity	0.6234	NPC229353
Remote Similarity	0.6221	NPC473329
Remote Similarity	0.6218	NPC103292
Remote Similarity	0.6203	NPC192533
Remote Similarity	0.62	NPC474689
Remote Similarity	0.618	NPC99632
Remote Similarity	0.618	NPC282339
Remote Similarity	0.6178	NPC39818
Remote Similarity	0.6178	NPC25401
Remote Similarity	0.6171	NPC473297
Remote Similarity	0.6171	NPC114808
Remote Similarity	0.6166	NPC476205
Remote Similarity	0.6166	NPC476212
Remote Similarity	0.6166	NPC476129
Remote Similarity	0.6166	NPC476207
Remote Similarity	0.6166	NPC476257
Remote Similarity	0.6166	NPC259791
Remote Similarity	0.6166	NPC476206
Remote Similarity	0.6166	NPC476256
Remote Similarity	0.615	NPC470317
Remote Similarity	0.6149	NPC101372
Remote Similarity	0.6145	NPC189116
Remote Similarity	0.614	NPC473541
Remote Similarity	0.6134	NPC476218
Remote Similarity	0.6134	NPC108804
Remote Similarity	0.6131	NPC316202
Remote Similarity	0.6126	NPC313293
Remote Similarity	0.6124	NPC201424
Remote Similarity	0.612	NPC21752
Remote Similarity	0.612	NPC298851
Remote Similarity	0.612	NPC276993
Remote Similarity	0.612	NPC293255
Remote Similarity	0.612	NPC210415
Remote Similarity	0.612	NPC181138
Remote Similarity	0.6111	NPC194562
Remote Similarity	0.6096	NPC288305
Remote Similarity	0.6095	NPC475128
Remote Similarity	0.6082	NPC19692
Remote Similarity	0.6082	NPC472242
Remote Similarity	0.6082	NPC220151
Remote Similarity	0.608	NPC161827
Remote Similarity	0.6076	NPC268534
Remote Similarity	0.6074	NPC316746
Remote Similarity	0.607	NPC474905
Remote Similarity	0.6066	NPC126676
Remote Similarity	0.6066	NPC469671
Remote Similarity	0.6061	NPC253476
Remote Similarity	0.6059	NPC314287
Remote Similarity	0.6058	NPC256422
Remote Similarity	0.6057	NPC122106
Remote Similarity	0.6051	NPC130931
Remote Similarity	0.6051	NPC243059
Remote Similarity	0.6051	NPC280827
Remote Similarity	0.6049	NPC103605
Remote Similarity	0.6049	NPC81092
Remote Similarity	0.6049	NPC227361
Remote Similarity	0.6049	NPC124658
Remote Similarity	0.6048	NPC287358
Remote Similarity	0.6048	NPC77992
Remote Similarity	0.6047	NPC470579
Remote Similarity	0.6045	NPC469536
Remote Similarity	0.6033	NPC191310
Remote Similarity	0.6033	NPC177261
Remote Similarity	0.6032	NPC471742
Remote Similarity	0.602	NPC470021
Remote Similarity	0.6013	NPC257490
Remote Similarity	0.6	NPC314223
Remote Similarity	0.6	NPC323726
Remote Similarity	0.6	NPC176983
Remote Similarity	0.599	NPC477998
Remote Similarity	0.5989	NPC182131
Remote Similarity	0.5989	NPC314861
Remote Similarity	0.5988	NPC58827
Remote Similarity	0.5988	NPC72473
Remote Similarity	0.5988	NPC477556
Remote Similarity	0.5988	NPC260194
Remote Similarity	0.5988	NPC307437
Remote Similarity	0.5978	NPC148468
Remote Similarity	0.5978	NPC263709
Remote Similarity	0.5978	NPC97380
Remote Similarity	0.5978	NPC243673
Remote Similarity	0.5978	NPC63210
Remote Similarity	0.5978	NPC310403
Remote Similarity	0.5976	NPC231382
Remote Similarity	0.597	NPC38961
Remote Similarity	0.5969	NPC470023
Remote Similarity	0.5969	NPC245916
Remote Similarity	0.5964	NPC474473
Remote Similarity	0.5963	NPC470343
Remote Similarity	0.5963	NPC472244
Remote Similarity	0.5959	NPC5630
Remote Similarity	0.5957	NPC283810
Remote Similarity	0.5956	NPC470971
Remote Similarity	0.5954	NPC478039
Remote Similarity	0.5951	NPC209389
Remote Similarity	0.5951	NPC186569
Remote Similarity	0.5951	NPC61731
Remote Similarity	0.595	NPC475223
Remote Similarity	0.5949	NPC471825
Remote Similarity	0.5949	NPC150323
Remote Similarity	0.5944	NPC225319
Remote Similarity	0.5941	NPC43477
Remote Similarity	0.5936	NPC14849
Remote Similarity	0.5933	NPC172170
Remote Similarity	0.5928	NPC203628
Remote Similarity	0.5928	NPC22476
Remote Similarity	0.5926	NPC472163
Remote Similarity	0.592	NPC246983
Remote Similarity	0.592	NPC94602
Remote Similarity	0.592	NPC476115
Remote Similarity	0.592	NPC475448
Remote Similarity	0.5918	NPC198205
Remote Similarity	0.5918	NPC21483
Remote Similarity	0.5917	NPC181527
Remote Similarity	0.5916	NPC52262
Remote Similarity	0.5915	NPC477432
Remote Similarity	0.5914	NPC328611
Remote Similarity	0.5914	NPC248862
Remote Similarity	0.5912	NPC253667
Remote Similarity	0.5912	NPC35510
Remote Similarity	0.5912	NPC472121
Remote Similarity	0.5912	NPC286871
Remote Similarity	0.5909	NPC311054
Remote Similarity	0.5909	NPC112752
Remote Similarity	0.5909	NPC243756
Remote Similarity	0.5906	NPC472241
Remote Similarity	0.5904	NPC182057
Remote Similarity	0.5904	NPC131450
Remote Similarity	0.5904	NPC147298
Remote Similarity	0.5902	NPC25961
Remote Similarity	0.59	NPC176371
Remote Similarity	0.59	NPC136573
Remote Similarity	0.5891	NPC87714
Remote Similarity	0.5886	NPC177684
Remote Similarity	0.5886	NPC291962
Remote Similarity	0.5886	NPC237649
Remote Similarity	0.5886	NPC226143
Remote Similarity	0.5886	NPC300596
Remote Similarity	0.5882	NPC471743
Remote Similarity	0.5882	NPC242933
Remote Similarity	0.5879	NPC139506
Remote Similarity	0.5879	NPC292143
Remote Similarity	0.5876	NPC473298
Remote Similarity	0.587	NPC473484
Remote Similarity	0.5867	NPC473498
Remote Similarity	0.5864	NPC205946
Remote Similarity	0.5859	NPC198390
Remote Similarity	0.5856	NPC27904
Remote Similarity	0.5856	NPC93653
Remote Similarity	0.5855	NPC181928
Remote Similarity	0.5854	NPC284102
Remote Similarity	0.5854	NPC85661
Remote Similarity	0.5851	NPC315631
Remote Similarity	0.585	NPC254240
Remote Similarity	0.585	NPC199851
Remote Similarity	0.585	NPC128265
Remote Similarity	0.585	NPC294909

Drug Structure

NPD7670 OpenBabel08211712032D 49 52 0 0 1 0 0 0 0 0999 V2000 -6.9282 2.0000 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 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 -8.6603 0.0000 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 -4.3301 -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 -4.3301 -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 -5.1962 -3.0000 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 -6.0622 -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 -6.0622 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 -4.3301 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 -5.1962 -1.0000 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 -6.0622 -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 -6.0622 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 -4.3301 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 -5.1962 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 22 2 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 15 33 1 0 0 0 0 16 24 2 0 0 0 0 16 34 1 0 0 0 0 17 25 2 0 0 0 0 17 33 1 0 0 0 0 18 26 2 0 0 0 0 18 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 30 1 0 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 27 19 1 1 0 0 0 28 20 1 1 0 0 0 29 37 2 0 0 0 0 29 45 1 0 0 0 0 30 38 2 0 0 0 0 30 46 1 0 0 0 0 31 39 2 0 0 0 0 31 47 1 0 0 0 0 32 40 2 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 34 49 1 0 0 0 0 35 41 2 0 0 0 0 35 42 2 0 0 0 0 36 43 2 0 0 0 0 36 44 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC011785
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	190809
ChEBI
CAS Number

Drug Properties

Molecular Weight	646.19
ALogP	1.4788
MLogP	3.33
XLogP	8.029
HDA	9
HBD	2
Rotatable Bonds	20
TPSA	206.31
RO5 Violation	2