NPASS drugs

Drug Information

Drug ID:	NPD8350
Drug Name:
Molecular Formula:	C43H45ClN4O6
Canonical SMILES:	COc1cc(cc(c1OC)OC)C(=O)C(=O)N([C@H](C(=O)N(C(CCc1ccncc1)CCc1ccncc1)Cc1ccccc1)Cc1ccc(cc1)Cl)C
Standard InCHI:	InChI=1S/C43H45ClN4O6/c1-47(43(51)40(49)34-27-38(52-2)41(54-4)39(28-34)53-3)37(26-32-10-14-35(44)15-11-32)42(50)48(29-33-8-6-5-7-9-33)36(16-12-30-18-22-45-23-19-30)17-13-31-20-24-46-25-21-31/h5-11,14-15,18-25,27-28,36-37H,12-13,16-17,26,29H2,1-4H3/t37-/m0/s1
Standard InCHIKey:	MQSMWZHHUGSULF-QNGWXLTQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8350

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	456
0.1-0.2	2298
0.2-0.3	9186
0.3-0.4	3614
0.4-0.5	8632
0.5-0.6	5898
0.6-0.7	754
0.7-0.8	51
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	0.8008	NPC90875
Intermediate Similarity	0.7924	NPC233334
Intermediate Similarity	0.7895	NPC146976
Intermediate Similarity	0.7851	NPC236668
Intermediate Similarity	0.7839	NPC24019
Intermediate Similarity	0.7778	NPC15406
Intermediate Similarity	0.7746	NPC124313
Intermediate Similarity	0.7737	NPC207283
Intermediate Similarity	0.7737	NPC84164
Intermediate Similarity	0.7703	NPC127085
Intermediate Similarity	0.7695	NPC119134
Intermediate Similarity	0.759	NPC183537
Intermediate Similarity	0.7585	NPC210434
Intermediate Similarity	0.7572	NPC189903
Intermediate Similarity	0.7572	NPC182907
Intermediate Similarity	0.7531	NPC108342
Intermediate Similarity	0.752	NPC77878
Intermediate Similarity	0.7451	NPC191489
Intermediate Similarity	0.7449	NPC22481
Intermediate Similarity	0.7438	NPC201508
Intermediate Similarity	0.7426	NPC116701
Intermediate Similarity	0.7426	NPC54066
Intermediate Similarity	0.7424	NPC210256
Intermediate Similarity	0.7414	NPC290689
Intermediate Similarity	0.7398	NPC166722
Intermediate Similarity	0.7391	NPC9482
Intermediate Similarity	0.7377	NPC255800
Intermediate Similarity	0.7377	NPC96584
Intermediate Similarity	0.7339	NPC210296
Intermediate Similarity	0.7336	NPC88923
Intermediate Similarity	0.7336	NPC315634
Intermediate Similarity	0.7336	NPC100734
Intermediate Similarity	0.7325	NPC278525
Intermediate Similarity	0.7276	NPC253675
Intermediate Similarity	0.7265	NPC470020
Intermediate Similarity	0.7154	NPC107123
Intermediate Similarity	0.7143	NPC284685
Intermediate Similarity	0.713	NPC476582
Intermediate Similarity	0.713	NPC4071
Intermediate Similarity	0.713	NPC476578
Intermediate Similarity	0.7119	NPC322482
Intermediate Similarity	0.7109	NPC137353
Intermediate Similarity	0.7098	NPC270515
Intermediate Similarity	0.7093	NPC195268
Intermediate Similarity	0.7093	NPC133140
Intermediate Similarity	0.7056	NPC471004
Intermediate Similarity	0.7051	NPC36229
Intermediate Similarity	0.7051	NPC476581
Intermediate Similarity	0.7051	NPC16452
Intermediate Similarity	0.7008	NPC122463
Intermediate Similarity	0.7004	NPC134637
Intermediate Similarity	0.7	NPC318068
Remote Similarity	0.6966	NPC473639
Remote Similarity	0.6951	NPC477900
Remote Similarity	0.6951	NPC477899
Remote Similarity	0.6951	NPC26881
Remote Similarity	0.6947	NPC129897
Remote Similarity	0.6941	NPC75179
Remote Similarity	0.6939	NPC216612
Remote Similarity	0.6926	NPC174049
Remote Similarity	0.6923	NPC31930
Remote Similarity	0.6923	NPC470018
Remote Similarity	0.692	NPC313189
Remote Similarity	0.6914	NPC473822
Remote Similarity	0.6908	NPC91125
Remote Similarity	0.6906	NPC132385
Remote Similarity	0.6898	NPC477903
Remote Similarity	0.6895	NPC74575
Remote Similarity	0.6894	NPC215837
Remote Similarity	0.6883	NPC473449
Remote Similarity	0.687	NPC235364
Remote Similarity	0.6868	NPC328928
Remote Similarity	0.6857	NPC469439
Remote Similarity	0.6857	NPC477901
Remote Similarity	0.6853	NPC49547
Remote Similarity	0.6849	NPC193238
Remote Similarity	0.6846	NPC202605
Remote Similarity	0.6846	NPC296482
Remote Similarity	0.6846	NPC112206
Remote Similarity	0.6846	NPC302807
Remote Similarity	0.6846	NPC53069
Remote Similarity	0.6846	NPC202768
Remote Similarity	0.6844	NPC473089
Remote Similarity	0.6844	NPC75600
Remote Similarity	0.6844	NPC473115
Remote Similarity	0.6844	NPC212768
Remote Similarity	0.6844	NPC6576
Remote Similarity	0.6844	NPC158020
Remote Similarity	0.6836	NPC72905
Remote Similarity	0.6827	NPC211920
Remote Similarity	0.6813	NPC476999
Remote Similarity	0.6813	NPC477906
Remote Similarity	0.6809	NPC477019
Remote Similarity	0.68	NPC246381
Remote Similarity	0.6798	NPC327769
Remote Similarity	0.6795	NPC324619
Remote Similarity	0.6795	NPC475315
Remote Similarity	0.679	NPC4421
Remote Similarity	0.6784	NPC101350
Remote Similarity	0.6783	NPC208522
Remote Similarity	0.6778	NPC135549
Remote Similarity	0.6773	NPC469792
Remote Similarity	0.6772	NPC470017
Remote Similarity	0.6772	NPC295228
Remote Similarity	0.6765	NPC289086
Remote Similarity	0.6762	NPC38964
Remote Similarity	0.676	NPC186351
Remote Similarity	0.676	NPC124029
Remote Similarity	0.6759	NPC172222
Remote Similarity	0.6759	NPC329631
Remote Similarity	0.6757	NPC475533
Remote Similarity	0.675	NPC82548
Remote Similarity	0.6746	NPC217176
Remote Similarity	0.6745	NPC470022
Remote Similarity	0.6745	NPC235685
Remote Similarity	0.6744	NPC316224
Remote Similarity	0.6744	NPC188400
Remote Similarity	0.6742	NPC53534
Remote Similarity	0.6735	NPC206343
Remote Similarity	0.6735	NPC477908
Remote Similarity	0.6734	NPC127026
Remote Similarity	0.6734	NPC127720
Remote Similarity	0.673	NPC471015
Remote Similarity	0.6729	NPC473833
Remote Similarity	0.6722	NPC174758
Remote Similarity	0.6721	NPC323969
Remote Similarity	0.6719	NPC476429
Remote Similarity	0.6718	NPC148896
Remote Similarity	0.6718	NPC180668
Remote Similarity	0.6718	NPC471013
Remote Similarity	0.6716	NPC152620
Remote Similarity	0.671	NPC208890
Remote Similarity	0.6708	NPC171409
Remote Similarity	0.6708	NPC96405
Remote Similarity	0.6707	NPC471980
Remote Similarity	0.6707	NPC82056
Remote Similarity	0.6707	NPC122436
Remote Similarity	0.6705	NPC303374
Remote Similarity	0.6705	NPC475301
Remote Similarity	0.6705	NPC326930
Remote Similarity	0.6705	NPC53255
Remote Similarity	0.6705	NPC478045
Remote Similarity	0.6705	NPC85879
Remote Similarity	0.6694	NPC477909
Remote Similarity	0.6694	NPC207531
Remote Similarity	0.6694	NPC477907
Remote Similarity	0.6694	NPC42678
Remote Similarity	0.6691	NPC172355
Remote Similarity	0.668	NPC472555
Remote Similarity	0.668	NPC84815
Remote Similarity	0.668	NPC150698
Remote Similarity	0.668	NPC477902
Remote Similarity	0.668	NPC328154
Remote Similarity	0.668	NPC142385
Remote Similarity	0.668	NPC301368
Remote Similarity	0.668	NPC96801
Remote Similarity	0.6679	NPC13603
Remote Similarity	0.6679	NPC10904
Remote Similarity	0.6679	NPC26543
Remote Similarity	0.6667	NPC1608
Remote Similarity	0.6667	NPC477788
Remote Similarity	0.6667	NPC99891
Remote Similarity	0.6667	NPC477911
Remote Similarity	0.6667	NPC148889
Remote Similarity	0.6653	NPC264674
Remote Similarity	0.664	NPC62367
Remote Similarity	0.664	NPC319556
Remote Similarity	0.6639	NPC251160
Remote Similarity	0.6639	NPC308943
Remote Similarity	0.6639	NPC264176
Remote Similarity	0.6638	NPC29531
Remote Similarity	0.6627	NPC477912
Remote Similarity	0.6624	NPC5374
Remote Similarity	0.6615	NPC475648
Remote Similarity	0.6614	NPC316841
Remote Similarity	0.6614	NPC475596
Remote Similarity	0.6614	NPC475303
Remote Similarity	0.6614	NPC21638
Remote Similarity	0.6613	NPC216428
Remote Similarity	0.6612	NPC149471
Remote Similarity	0.6612	NPC271215
Remote Similarity	0.6605	NPC470042
Remote Similarity	0.6602	NPC170751
Remote Similarity	0.6601	NPC476997
Remote Similarity	0.6599	NPC6981
Remote Similarity	0.6599	NPC305984
Remote Similarity	0.6597	NPC234197
Remote Similarity	0.6591	NPC67401
Remote Similarity	0.6588	NPC30456
Remote Similarity	0.6587	NPC473506
Remote Similarity	0.6587	NPC148860
Remote Similarity	0.6585	NPC237740
Remote Similarity	0.6581	NPC329480
Remote Similarity	0.6576	NPC477549
Remote Similarity	0.6575	NPC476996
Remote Similarity	0.6575	NPC476998
Remote Similarity	0.6573	NPC294579
Remote Similarity	0.6573	NPC144779
Remote Similarity	0.6564	NPC168922
Remote Similarity	0.6564	NPC253482

Drug Structure

NPD8350 OpenBabel08211713012D 54 58 0 0 1 0 0 0 0 0999 V2000 0.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 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 1.5000 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 6.0622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -8.0000 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 4.3301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -7.5000 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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.0000 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 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -6.5000 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 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 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 -0.8660 -1.5000 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 6.9282 -5.0000 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 0.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -6.5000 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 -7.5000 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 1.7321 -5.0000 0.0000 C 0 0 1 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 -0.8660 -0.5000 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 -0.0000 -0.0000 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 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -8.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 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 1.7321 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 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 47 1 0 0 0 0 2 52 1 0 0 0 0 3 53 1 0 0 0 0 4 54 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 33 2 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 32 2 0 0 0 0 11 15 2 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 35 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 30 2 0 0 0 0 19 23 2 0 0 0 0 19 30 1 0 0 0 0 20 24 1 0 0 0 0 20 31 2 0 0 0 0 21 25 2 0 0 0 0 21 31 1 0 0 0 0 22 45 2 0 0 0 0 23 45 1 0 0 0 0 24 46 2 0 0 0 0 25 46 1 0 0 0 0 26 32 1 0 0 0 0 27 34 2 0 0 0 0 27 38 1 0 0 0 0 28 34 1 0 0 0 0 28 39 2 0 0 0 0 29 33 1 0 0 0 0 29 48 1 0 0 0 0 34 40 1 0 0 0 0 35 44 1 0 0 0 0 36 48 1 0 0 0 0 37 26 1 6 0 0 0 37 42 1 0 0 0 0 37 47 1 0 0 0 0 38 41 2 0 0 0 0 38 52 1 0 0 0 0 39 41 1 0 0 0 0 39 53 1 0 0 0 0 40 43 1 0 0 0 0 40 49 2 0 0 0 0 41 54 1 0 0 0 0 42 48 1 0 0 0 0 42 50 2 0 0 0 0 43 47 1 0 0 0 0 43 51 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003882
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9811663
ChEBI
CAS Number

Drug Properties

Molecular Weight	748.30
ALogP	-1.4269
MLogP	4.98
XLogP	8.568
HDA	7
HBD	0
Rotatable Bonds	25
TPSA	111.16
RO5 Violation	2