NPASS drugs

Drug Information

Drug ID:	NPD5610
Drug Name:
Molecular Formula:	C23H27N3O7
Canonical SMILES:	CN([C@@H]1C(=O)/C(=C(/O)N)/C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(ccc(c3C(=C1C2=O)O)O)N(C)C)O)C
Standard InCHI:	InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,32-33H,7-8,24H2,1-4H3/b22-16-/t9-,11-,17-,23-/m0/s1
Standard InCHIKey:	CUJCFMVUUMIFDR-NNQQPRJISA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5610

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	256
0.1-0.2	1255
0.2-0.3	4449
0.3-0.4	8121
0.4-0.5	9267
0.5-0.6	6891
0.6-0.7	632
0.7-0.8	18
0.8-0.85	1
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
Intermediate Similarity	0.8073	NPC317727
Intermediate Similarity	0.776	NPC126676
Intermediate Similarity	0.776	NPC469671
Intermediate Similarity	0.7287	NPC112336
Intermediate Similarity	0.7287	NPC474814
Intermediate Similarity	0.7255	NPC133156
Intermediate Similarity	0.7243	NPC199737
Intermediate Similarity	0.7214	NPC17677
Intermediate Similarity	0.7208	NPC5630
Intermediate Similarity	0.7208	NPC474059
Intermediate Similarity	0.7135	NPC477187
Intermediate Similarity	0.7108	NPC471489
Intermediate Similarity	0.7108	NPC232600
Intermediate Similarity	0.7101	NPC478075
Intermediate Similarity	0.7053	NPC471778
Intermediate Similarity	0.703	NPC303214
Intermediate Similarity	0.7026	NPC291305
Intermediate Similarity	0.7021	NPC204867
Intermediate Similarity	0.7	NPC203628
Remote Similarity	0.6979	NPC477185
Remote Similarity	0.6961	NPC138615
Remote Similarity	0.6961	NPC218733
Remote Similarity	0.6961	NPC132874
Remote Similarity	0.6961	NPC265642
Remote Similarity	0.6948	NPC298449
Remote Similarity	0.6946	NPC170333
Remote Similarity	0.694	NPC144691
Remote Similarity	0.6935	NPC295531
Remote Similarity	0.6923	NPC2672
Remote Similarity	0.6919	NPC25961
Remote Similarity	0.6911	NPC473484
Remote Similarity	0.6898	NPC288110
Remote Similarity	0.6888	NPC298320
Remote Similarity	0.6857	NPC308943
Remote Similarity	0.6854	NPC119722
Remote Similarity	0.685	NPC21425
Remote Similarity	0.684	NPC269449
Remote Similarity	0.6837	NPC474815
Remote Similarity	0.6825	NPC100573
Remote Similarity	0.6825	NPC207873
Remote Similarity	0.6818	NPC469973
Remote Similarity	0.68	NPC276674
Remote Similarity	0.68	NPC33902
Remote Similarity	0.6796	NPC193906
Remote Similarity	0.6796	NPC23080
Remote Similarity	0.6777	NPC222561
Remote Similarity	0.6737	NPC315368
Remote Similarity	0.6733	NPC320088
Remote Similarity	0.6729	NPC295479
Remote Similarity	0.6729	NPC220241
Remote Similarity	0.6728	NPC126556
Remote Similarity	0.6716	NPC288854
Remote Similarity	0.6699	NPC469732
Remote Similarity	0.6685	NPC146370
Remote Similarity	0.6682	NPC475147
Remote Similarity	0.6682	NPC473458
Remote Similarity	0.6667	NPC1464
Remote Similarity	0.6667	NPC90185
Remote Similarity	0.6667	NPC126515
Remote Similarity	0.6667	NPC472331
Remote Similarity	0.6667	NPC15987
Remote Similarity	0.6667	NPC274002
Remote Similarity	0.6667	NPC222046
Remote Similarity	0.665	NPC470317
Remote Similarity	0.665	NPC471743
Remote Similarity	0.665	NPC477186
Remote Similarity	0.6649	NPC93653
Remote Similarity	0.6636	NPC55470
Remote Similarity	0.6633	NPC307640
Remote Similarity	0.663	NPC238108
Remote Similarity	0.662	NPC212123
Remote Similarity	0.662	NPC305542
Remote Similarity	0.6619	NPC472329
Remote Similarity	0.6619	NPC472330
Remote Similarity	0.6616	NPC285941
Remote Similarity	0.6606	NPC234772
Remote Similarity	0.6598	NPC472115
Remote Similarity	0.6598	NPC472114
Remote Similarity	0.6592	NPC477394
Remote Similarity	0.659	NPC30749
Remote Similarity	0.6585	NPC22476
Remote Similarity	0.6585	NPC28510
Remote Similarity	0.6584	NPC132751
Remote Similarity	0.6582	NPC471604
Remote Similarity	0.6571	NPC138830
Remote Similarity	0.6569	NPC183805
Remote Similarity	0.6558	NPC475133
Remote Similarity	0.6555	NPC39528
Remote Similarity	0.6553	NPC114039
Remote Similarity	0.6553	NPC206109
Remote Similarity	0.655	NPC39822
Remote Similarity	0.6545	NPC182853
Remote Similarity	0.6545	NPC469428
Remote Similarity	0.6544	NPC127996
Remote Similarity	0.6544	NPC116178
Remote Similarity	0.6542	NPC198160
Remote Similarity	0.6538	NPC162653
Remote Similarity	0.6537	NPC474904
Remote Similarity	0.6537	NPC313293
Remote Similarity	0.6535	NPC298339
Remote Similarity	0.6533	NPC470480
Remote Similarity	0.6532	NPC128476
Remote Similarity	0.6528	NPC474366
Remote Similarity	0.6526	NPC87714
Remote Similarity	0.6522	NPC45850
Remote Similarity	0.6522	NPC470485
Remote Similarity	0.6522	NPC203972
Remote Similarity	0.6517	NPC190461
Remote Similarity	0.6516	NPC219397
Remote Similarity	0.6514	NPC217903
Remote Similarity	0.6514	NPC321166
Remote Similarity	0.6509	NPC288759
Remote Similarity	0.6505	NPC1820
Remote Similarity	0.6505	NPC70340
Remote Similarity	0.6502	NPC52262
Remote Similarity	0.6498	NPC218303
Remote Similarity	0.6495	NPC313757
Remote Similarity	0.6495	NPC292143
Remote Similarity	0.6495	NPC139506
Remote Similarity	0.6493	NPC127178
Remote Similarity	0.6489	NPC285254
Remote Similarity	0.6486	NPC10653
Remote Similarity	0.6486	NPC318525
Remote Similarity	0.6484	NPC176113
Remote Similarity	0.648	NPC33507
Remote Similarity	0.6471	NPC150308
Remote Similarity	0.6468	NPC470482
Remote Similarity	0.6468	NPC70092
Remote Similarity	0.6468	NPC10732
Remote Similarity	0.6468	NPC470481
Remote Similarity	0.6467	NPC470090
Remote Similarity	0.646	NPC471513
Remote Similarity	0.6459	NPC97100
Remote Similarity	0.6459	NPC473375
Remote Similarity	0.6457	NPC118189
Remote Similarity	0.6453	NPC179704
Remote Similarity	0.6449	NPC313112
Remote Similarity	0.6449	NPC301292
Remote Similarity	0.6447	NPC469915
Remote Similarity	0.6444	NPC19175
Remote Similarity	0.6444	NPC122886
Remote Similarity	0.6443	NPC191863
Remote Similarity	0.6443	NPC133470
Remote Similarity	0.6443	NPC475983
Remote Similarity	0.6443	NPC289776
Remote Similarity	0.6442	NPC78284
Remote Similarity	0.6436	NPC73555
Remote Similarity	0.6436	NPC472163
Remote Similarity	0.6436	NPC242000
Remote Similarity	0.6432	NPC96730
Remote Similarity	0.6429	NPC316282
Remote Similarity	0.6429	NPC251071
Remote Similarity	0.6425	NPC470483
Remote Similarity	0.6425	NPC36495
Remote Similarity	0.6422	NPC9894
Remote Similarity	0.6422	NPC49184
Remote Similarity	0.6419	NPC195787
Remote Similarity	0.6419	NPC246140
Remote Similarity	0.6411	NPC221687
Remote Similarity	0.6408	NPC329790
Remote Similarity	0.6407	NPC17160
Remote Similarity	0.6407	NPC313720
Remote Similarity	0.6402	NPC473460
Remote Similarity	0.6402	NPC241392
Remote Similarity	0.64	NPC129624
Remote Similarity	0.6398	NPC323798
Remote Similarity	0.6398	NPC297322
Remote Similarity	0.6398	NPC234933
Remote Similarity	0.6398	NPC100863
Remote Similarity	0.6396	NPC313582
Remote Similarity	0.6393	NPC159815
Remote Similarity	0.6392	NPC79328
Remote Similarity	0.6384	NPC76478
Remote Similarity	0.638	NPC469928
Remote Similarity	0.6378	NPC299582
Remote Similarity	0.6372	NPC470484
Remote Similarity	0.6372	NPC231924
Remote Similarity	0.6368	NPC256935
Remote Similarity	0.6364	NPC302001
Remote Similarity	0.6364	NPC472118
Remote Similarity	0.6364	NPC314693
Remote Similarity	0.6359	NPC221864
Remote Similarity	0.6359	NPC472243
Remote Similarity	0.6356	NPC329932
Remote Similarity	0.6351	NPC472191
Remote Similarity	0.6351	NPC153042
Remote Similarity	0.6345	NPC476569
Remote Similarity	0.6341	NPC249405
Remote Similarity	0.6341	NPC322621
Remote Similarity	0.634	NPC29647
Remote Similarity	0.634	NPC469451
Remote Similarity	0.6339	NPC316574
Remote Similarity	0.6338	NPC67904
Remote Similarity	0.6337	NPC321211
Remote Similarity	0.6336	NPC291173
Remote Similarity	0.6333	NPC230313
Remote Similarity	0.6332	NPC477397
Remote Similarity	0.633	NPC470579
Remote Similarity	0.6329	NPC128751
Remote Similarity	0.6327	NPC271388

Drug Structure

NPD5610 OpenBabel08211708292D 39 42 0 0 1 0 0 0 0 0999 V2000 5.0753 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 0.9767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3835 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2294 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 1.4651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5377 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -0.4884 0.0000 C 0 0 0 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 -3.3835 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 2.4419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 2.4419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 0.9767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 -0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 -1.9535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -1.9535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -1.9535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -2.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 7 1 6 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 6 0 0 0 12 25 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 17 26 1 1 0 0 0 18 28 1 0 0 0 0 19 29 2 0 0 0 0 20 23 1 0 0 0 0 20 30 2 0 0 0 0 21 23 1 0 0 0 0 21 31 2 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 1 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 27 36 1 0 0 0 0 28 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000405
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5281021
ChEBI
CAS Number

Drug Properties

Molecular Weight	457.18
ALogP	-2.8226
MLogP	2.89
XLogP	1.2
HDA	9
HBD	5
Rotatable Bonds	11
TPSA	164.63
RO5 Violation	0