NPASS drugs

Drug Information

Drug ID:	NPD8489
Drug Name:	ALB-109564(a)
Molecular Formula:	C47H60N4O9S
Canonical SMILES:	COC(=O)[C@@]1(C[C@H]2CN(CCc3c1[nH]c1c3cc(cc1)SC)C[C@](C2)(O)CC)c1cc2c(cc1OC)N([C@@H]1[C@@]32CCN2[C@H]3[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C
Standard InCHI:	InChI=1S/C47H60N4O9S/c1-9-43(55)23-28-24-46(41(53)58-6,37-30(14-18-50(25-28)26-43)31-20-29(61-8)12-13-34(31)48-37)33-21-32-35(22-36(33)57-5)49(4)39-45(32)16-19-51-17-11-15-44(10-2,38(45)51)40(60-27(3)52)47(39,56)42(54)59-7/h11-13,15,20-22,28,38-40,48,55-56H,9-10,14,16-19,23-26H2,1-8H3/t28-,38-,39+,40+,43-,44+,45+,46-,47-/m0/s1
Standard InCHIKey:	JICBRHIOKVTMPJ-SYWRHQDJSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8489

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	403
0.1-0.2	1986
0.2-0.3	7925
0.3-0.4	7291
0.4-0.5	10229
0.5-0.6	2151
0.6-0.7	839
0.7-0.8	63
0.8-0.85	0
0.85-0.9	0
0.9-0.95	3
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	0.9412	NPC237901
High Similarity	0.9412	NPC195788
High Similarity	0.9266	NPC260909
Intermediate Similarity	0.7927	NPC471303
Intermediate Similarity	0.7707	NPC475666
Intermediate Similarity	0.7669	NPC81939
Intermediate Similarity	0.7667	NPC329982
Intermediate Similarity	0.7638	NPC478080
Intermediate Similarity	0.7555	NPC284685
Intermediate Similarity	0.7528	NPC133609
Intermediate Similarity	0.7509	NPC469734
Intermediate Similarity	0.75	NPC189079
Intermediate Similarity	0.7482	NPC100734
Intermediate Similarity	0.7482	NPC88923
Intermediate Similarity	0.7482	NPC315634
Intermediate Similarity	0.7481	NPC470785
Intermediate Similarity	0.7463	NPC473540
Intermediate Similarity	0.7444	NPC184680
Intermediate Similarity	0.7416	NPC470784
Intermediate Similarity	0.7373	NPC127996
Intermediate Similarity	0.7364	NPC473041
Intermediate Similarity	0.7353	NPC17437
Intermediate Similarity	0.7338	NPC191489
Intermediate Similarity	0.7331	NPC473105
Intermediate Similarity	0.7296	NPC477066
Intermediate Similarity	0.7293	NPC475720
Intermediate Similarity	0.7293	NPC474192
Intermediate Similarity	0.7269	NPC478081
Intermediate Similarity	0.7231	NPC96321
Intermediate Similarity	0.7212	NPC473187
Intermediate Similarity	0.7206	NPC477067
Intermediate Similarity	0.7206	NPC478082
Intermediate Similarity	0.7196	NPC475816
Intermediate Similarity	0.7169	NPC475844
Intermediate Similarity	0.7168	NPC478083
Intermediate Similarity	0.7154	NPC330009
Intermediate Similarity	0.7153	NPC89549
Intermediate Similarity	0.7148	NPC477532
Intermediate Similarity	0.7127	NPC475253
Intermediate Similarity	0.7118	NPC478011
Intermediate Similarity	0.7118	NPC478012
Intermediate Similarity	0.711	NPC477533
Intermediate Similarity	0.711	NPC174760
Intermediate Similarity	0.7099	NPC303658
Intermediate Similarity	0.7097	NPC244543
Intermediate Similarity	0.7096	NPC131486
Intermediate Similarity	0.7093	NPC314176
Intermediate Similarity	0.7088	NPC152768
Intermediate Similarity	0.7088	NPC148183
Intermediate Similarity	0.7086	NPC473188
Intermediate Similarity	0.708	NPC469722
Intermediate Similarity	0.7068	NPC21638
Intermediate Similarity	0.7063	NPC477531
Intermediate Similarity	0.7061	NPC169402
Intermediate Similarity	0.7059	NPC473183
Intermediate Similarity	0.7052	NPC311906
Intermediate Similarity	0.7052	NPC252251
Intermediate Similarity	0.7034	NPC469594
Intermediate Similarity	0.7033	NPC474183
Intermediate Similarity	0.7026	NPC209174
Intermediate Similarity	0.7023	NPC469928
Intermediate Similarity	0.7019	NPC198503
Intermediate Similarity	0.7015	NPC473185
Intermediate Similarity	0.7011	NPC471080
Intermediate Similarity	0.7011	NPC469592
Intermediate Similarity	0.7008	NPC288110
Remote Similarity	0.6996	NPC6786
Remote Similarity	0.6993	NPC314056
Remote Similarity	0.6989	NPC194740
Remote Similarity	0.6985	NPC116238
Remote Similarity	0.6985	NPC277351
Remote Similarity	0.6985	NPC473184
Remote Similarity	0.6981	NPC128115
Remote Similarity	0.6981	NPC150239
Remote Similarity	0.6973	NPC475778
Remote Similarity	0.6962	NPC234999
Remote Similarity	0.6952	NPC473458
Remote Similarity	0.6944	NPC478009
Remote Similarity	0.6944	NPC478010
Remote Similarity	0.694	NPC153400
Remote Similarity	0.6935	NPC87413
Remote Similarity	0.6923	NPC39370
Remote Similarity	0.692	NPC478013
Remote Similarity	0.691	NPC315467
Remote Similarity	0.6906	NPC247803
Remote Similarity	0.6906	NPC46561
Remote Similarity	0.6897	NPC471304
Remote Similarity	0.6894	NPC3207
Remote Similarity	0.6894	NPC183407
Remote Similarity	0.688	NPC473179
Remote Similarity	0.688	NPC222046
Remote Similarity	0.6875	NPC474688
Remote Similarity	0.6873	NPC476106
Remote Similarity	0.6868	NPC305984
Remote Similarity	0.6866	NPC162748
Remote Similarity	0.6863	NPC274640
Remote Similarity	0.6859	NPC470900
Remote Similarity	0.6851	NPC471979
Remote Similarity	0.685	NPC473186
Remote Similarity	0.6846	NPC4687
Remote Similarity	0.6844	NPC308137
Remote Similarity	0.6844	NPC14812
Remote Similarity	0.6844	NPC310211
Remote Similarity	0.6828	NPC280799
Remote Similarity	0.6827	NPC471513
Remote Similarity	0.6825	NPC473182
Remote Similarity	0.6825	NPC323752
Remote Similarity	0.6825	NPC323198
Remote Similarity	0.682	NPC475910
Remote Similarity	0.6818	NPC478006
Remote Similarity	0.6815	NPC179287
Remote Similarity	0.6813	NPC115282
Remote Similarity	0.6809	NPC214428
Remote Similarity	0.6808	NPC277350
Remote Similarity	0.6795	NPC162484
Remote Similarity	0.6794	NPC469743
Remote Similarity	0.6791	NPC45048
Remote Similarity	0.6791	NPC132642
Remote Similarity	0.6787	NPC82472
Remote Similarity	0.6786	NPC477393
Remote Similarity	0.6781	NPC470901
Remote Similarity	0.678	NPC472098
Remote Similarity	0.6779	NPC184408
Remote Similarity	0.6772	NPC303374
Remote Similarity	0.6767	NPC74969
Remote Similarity	0.6766	NPC60621
Remote Similarity	0.6757	NPC475112
Remote Similarity	0.6757	NPC279589
Remote Similarity	0.6757	NPC475085
Remote Similarity	0.6757	NPC291535
Remote Similarity	0.6756	NPC39679
Remote Similarity	0.6754	NPC208084
Remote Similarity	0.6752	NPC14288
Remote Similarity	0.6752	NPC474701
Remote Similarity	0.6748	NPC472589
Remote Similarity	0.6747	NPC471978
Remote Similarity	0.6744	NPC329747
Remote Similarity	0.6741	NPC144452
Remote Similarity	0.6738	NPC477396
Remote Similarity	0.6737	NPC472588
Remote Similarity	0.6737	NPC314882
Remote Similarity	0.6732	NPC72211
Remote Similarity	0.673	NPC469589
Remote Similarity	0.6729	NPC472099
Remote Similarity	0.6728	NPC202503
Remote Similarity	0.6728	NPC24370
Remote Similarity	0.6728	NPC319232
Remote Similarity	0.6727	NPC151171
Remote Similarity	0.6724	NPC132385
Remote Similarity	0.6718	NPC267423
Remote Similarity	0.6718	NPC249583
Remote Similarity	0.6717	NPC48353
Remote Similarity	0.6715	NPC322135
Remote Similarity	0.6715	NPC95240
Remote Similarity	0.6714	NPC477395
Remote Similarity	0.6714	NPC469452
Remote Similarity	0.671	NPC207620
Remote Similarity	0.6703	NPC118559
Remote Similarity	0.6703	NPC304307
Remote Similarity	0.6703	NPC124920
Remote Similarity	0.6703	NPC469450
Remote Similarity	0.6703	NPC34580
Remote Similarity	0.6693	NPC70956
Remote Similarity	0.6693	NPC243834
Remote Similarity	0.6692	NPC162730
Remote Similarity	0.6692	NPC478074
Remote Similarity	0.6692	NPC39500
Remote Similarity	0.6691	NPC115588
Remote Similarity	0.669	NPC13603
Remote Similarity	0.6688	NPC169716
Remote Similarity	0.6679	NPC23294
Remote Similarity	0.6679	NPC300156
Remote Similarity	0.6679	NPC100547
Remote Similarity	0.6679	NPC471762
Remote Similarity	0.6679	NPC280272
Remote Similarity	0.6679	NPC325976
Remote Similarity	0.6678	NPC473833
Remote Similarity	0.6667	NPC201697
Remote Similarity	0.6667	NPC329932
Remote Similarity	0.6667	NPC473800
Remote Similarity	0.6667	NPC321592
Remote Similarity	0.6667	NPC301501
Remote Similarity	0.6667	NPC79107
Remote Similarity	0.6667	NPC475424
Remote Similarity	0.6667	NPC306376
Remote Similarity	0.6667	NPC54803
Remote Similarity	0.6667	NPC473565
Remote Similarity	0.6655	NPC53255
Remote Similarity	0.6655	NPC469451
Remote Similarity	0.6655	NPC154922
Remote Similarity	0.6655	NPC223409
Remote Similarity	0.6655	NPC85879
Remote Similarity	0.6654	NPC94157
Remote Similarity	0.6654	NPC193777
Remote Similarity	0.6654	NPC51388
Remote Similarity	0.6654	NPC264176
Remote Similarity	0.6654	NPC70259
Remote Similarity	0.6643	NPC120239
Remote Similarity	0.6643	NPC284888
Remote Similarity	0.6642	NPC303951

Drug Structure

NPD8489 OpenBabel08211713032D 64 72 0 0 1 0 0 0 0 0999 V2000 -2.3345 1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 -2.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4528 -1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 2.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 3.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 -0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3025 4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 0.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 -3.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 -4.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4462 4.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 3.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5601 0.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -3.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 -0.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 -3.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6968 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 -1.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0911 2.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 -0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5031 -0.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 -0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 -1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4977 -2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 -1.2359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2327 3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 1.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1629 2.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9776 -0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3765 2.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8193 1.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 -2.2648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1714 -1.1077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7674 -2.4462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5891 1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 -0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 -0.0935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1167 -2.9340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3736 -1.2648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0297 0.6258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7917 -1.6335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5460 2.2015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 -0.3004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1647 -1.3062 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.4225 -2.5738 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3853 -2.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 0.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 0.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2035 1.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1509 2.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -0.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6549 -2.9069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1608 3.8755 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 2.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 1.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 27 1 0 0 0 0 4 49 1 0 0 0 0 5 57 1 0 0 0 0 6 58 1 0 0 0 0 7 59 1 0 0 0 0 8 61 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 29 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 17 51 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 29 2 0 0 0 0 20 31 1 0 0 0 0 21 32 2 0 0 0 0 21 33 1 0 0 0 0 22 35 2 0 0 0 0 22 36 1 0 0 0 0 23 43 1 0 0 0 0 24 28 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 43 1 0 0 0 0 26 50 1 0 0 0 0 27 52 2 0 0 0 0 27 60 1 0 0 0 0 28 23 1 6 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 37 2 0 0 0 0 31 34 2 0 0 0 0 32 35 1 0 0 0 0 32 45 1 0 0 0 0 33 36 2 0 0 0 0 33 46 1 0 0 0 0 34 48 1 0 0 0 0 35 49 1 0 0 0 0 36 57 1 0 0 0 0 37 46 1 0 0 0 0 37 48 1 0 0 0 0 38 44 1 6 0 0 0 38 45 1 0 0 0 0 38 51 1 0 0 0 0 39 45 1 1 0 0 0 39 47 1 0 0 0 0 39 49 1 0 0 0 0 40 44 1 6 0 0 0 40 47 1 0 0 0 0 40 60 1 0 0 0 0 41 53 2 0 0 0 0 41 58 1 0 0 0 0 42 47 1 0 0 0 0 42 54 2 0 0 0 0 42 59 1 0 0 0 0 43 9 1 6 0 0 0 43 55 1 0 0 0 0 44 10 1 1 0 0 0 45 16 1 6 0 0 0 46 41 1 6 0 0 0 47 56 1 6 0 0 0 48 62 1 0 0 0 0 55 63 1 0 0 0 0 56 64 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011063
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	856.41
ALogP	-1.2625
MLogP	5.09
XLogP	4.167
HDA	12
HBD	3
Rotatable Bonds	21
TPSA	179.4
RO5 Violation	2