NPASS drugs

Drug Information

Drug ID:	NPD7749
Drug Name:
Molecular Formula:	C32H50N4O8S
Canonical SMILES:	CSC[C@@H](C(=N[C@H]([C@H]([C@H](C(=O)OC(C)C)O)O)CC1CCCCC1)O)N=C([C@@H](N=C(N1CCOCC1)O)Cc1ccccc1)O
Standard InCHI:	InChI=1S/C32H50N4O8S/c1-21(2)44-31(41)28(38)27(37)24(18-22-10-6-4-7-11-22)33-30(40)26(20-45-3)34-29(39)25(19-23-12-8-5-9-13-23)35-32(42)36-14-16-43-17-15-36/h5,8-9,12-13,21-22,24-28,37-38H,4,6-7,10-11,14-20H2,1-3H3,(H,33,40)(H,34,39)(H,35,42)/t24-,25-,26-,27+,28+/m0/s1
Standard InCHIKey:	HRFXLRHEKURRIP-APNLASKRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7749

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	90
0.1-0.2	585
0.2-0.3	1686
0.3-0.4	7736
0.4-0.5	17395
0.5-0.6	2950
0.6-0.7	374
0.7-0.8	73
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	0.8065	NPC105717
Intermediate Similarity	0.7862	NPC286551
Intermediate Similarity	0.7778	NPC478016
Intermediate Similarity	0.7778	NPC478015
Intermediate Similarity	0.7778	NPC478014
Intermediate Similarity	0.7727	NPC46098
Intermediate Similarity	0.7727	NPC268841
Intermediate Similarity	0.7727	NPC307357
Intermediate Similarity	0.7688	NPC162104
Intermediate Similarity	0.7534	NPC45777
Intermediate Similarity	0.7534	NPC477061
Intermediate Similarity	0.7517	NPC310467
Intermediate Similarity	0.7448	NPC169328
Intermediate Similarity	0.7397	NPC237420
Intermediate Similarity	0.7389	NPC163392
Intermediate Similarity	0.7389	NPC239762
Intermediate Similarity	0.7381	NPC471052
Intermediate Similarity	0.7381	NPC471051
Intermediate Similarity	0.7381	NPC471053
Intermediate Similarity	0.7372	NPC68865
Intermediate Similarity	0.7365	NPC471527
Intermediate Similarity	0.7349	NPC197743
Intermediate Similarity	0.7349	NPC297145
Intermediate Similarity	0.7341	NPC317362
Intermediate Similarity	0.7341	NPC318930
Intermediate Similarity	0.7305	NPC1390
Intermediate Similarity	0.7305	NPC62104
Intermediate Similarity	0.7296	NPC176226
Intermediate Similarity	0.7296	NPC139326
Intermediate Similarity	0.7285	NPC47667
Intermediate Similarity	0.7261	NPC127741
Intermediate Similarity	0.7241	NPC326407
Intermediate Similarity	0.7241	NPC317725
Intermediate Similarity	0.7235	NPC22883
Intermediate Similarity	0.7235	NPC210377
Intermediate Similarity	0.7235	NPC5719
Intermediate Similarity	0.7235	NPC217804
Intermediate Similarity	0.7233	NPC269398
Intermediate Similarity	0.7233	NPC263493
Intermediate Similarity	0.7222	NPC135121
Intermediate Similarity	0.7222	NPC145113
Intermediate Similarity	0.7219	NPC73655
Intermediate Similarity	0.7212	NPC122590
Intermediate Similarity	0.7205	NPC209509
Intermediate Similarity	0.7205	NPC5620
Intermediate Similarity	0.7188	NPC161069
Intermediate Similarity	0.7188	NPC197682
Intermediate Similarity	0.7178	NPC471820
Intermediate Similarity	0.7178	NPC471821
Intermediate Similarity	0.717	NPC476259
Intermediate Similarity	0.7152	NPC35996
Intermediate Similarity	0.7151	NPC63040
Intermediate Similarity	0.7143	NPC476978
Intermediate Similarity	0.7134	NPC2501
Intermediate Similarity	0.7125	NPC168113
Intermediate Similarity	0.7108	NPC473341
Intermediate Similarity	0.7099	NPC201244
Intermediate Similarity	0.7099	NPC477217
Intermediate Similarity	0.7093	NPC15068
Intermediate Similarity	0.7067	NPC190663
Intermediate Similarity	0.7067	NPC80150
Intermediate Similarity	0.7044	NPC471265
Intermediate Similarity	0.7044	NPC471264
Intermediate Similarity	0.703	NPC129666
Intermediate Similarity	0.7013	NPC477937
Intermediate Similarity	0.7012	NPC225648
Intermediate Similarity	0.7012	NPC138775
Intermediate Similarity	0.7012	NPC329761
Intermediate Similarity	0.7	NPC98424
Intermediate Similarity	0.7	NPC132636
Intermediate Similarity	0.7	NPC178662
Intermediate Similarity	0.7	NPC476133
Intermediate Similarity	0.7	NPC92784
Intermediate Similarity	0.7	NPC470884
Remote Similarity	0.6994	NPC322878
Remote Similarity	0.6987	NPC69496
Remote Similarity	0.6974	NPC169485
Remote Similarity	0.6974	NPC317474
Remote Similarity	0.6974	NPC84281
Remote Similarity	0.6974	NPC291027
Remote Similarity	0.6974	NPC213126
Remote Similarity	0.6974	NPC160493
Remote Similarity	0.6968	NPC319766
Remote Similarity	0.6968	NPC71933
Remote Similarity	0.6968	NPC239990
Remote Similarity	0.6968	NPC152850
Remote Similarity	0.6968	NPC105114
Remote Similarity	0.6968	NPC89923
Remote Similarity	0.6962	NPC245836
Remote Similarity	0.6962	NPC233910
Remote Similarity	0.6951	NPC314114
Remote Similarity	0.6951	NPC262077
Remote Similarity	0.6933	NPC52748
Remote Similarity	0.6933	NPC314992
Remote Similarity	0.6928	NPC283783
Remote Similarity	0.6914	NPC469427
Remote Similarity	0.6914	NPC469426
Remote Similarity	0.6907	NPC478005
Remote Similarity	0.6903	NPC136453
Remote Similarity	0.6875	NPC196091
Remote Similarity	0.6854	NPC473354
Remote Similarity	0.6854	NPC476227
Remote Similarity	0.6839	NPC474847
Remote Similarity	0.6835	NPC157311
Remote Similarity	0.68	NPC2265
Remote Similarity	0.6795	NPC65310
Remote Similarity	0.6792	NPC8761
Remote Similarity	0.6792	NPC44805
Remote Similarity	0.6776	NPC471048
Remote Similarity	0.6776	NPC471050
Remote Similarity	0.6776	NPC471049
Remote Similarity	0.6772	NPC300315
Remote Similarity	0.6766	NPC240848
Remote Similarity	0.6761	NPC107938
Remote Similarity	0.6761	NPC294516
Remote Similarity	0.676	NPC155506
Remote Similarity	0.676	NPC159767
Remote Similarity	0.676	NPC26108
Remote Similarity	0.676	NPC477462
Remote Similarity	0.6758	NPC476321
Remote Similarity	0.6755	NPC302715
Remote Similarity	0.6747	NPC314358
Remote Similarity	0.6733	NPC188010
Remote Similarity	0.6728	NPC43755
Remote Similarity	0.6722	NPC50016
Remote Similarity	0.6721	NPC471526
Remote Similarity	0.6719	NPC477551
Remote Similarity	0.6708	NPC248283
Remote Similarity	0.6708	NPC477680
Remote Similarity	0.6704	NPC273755
Remote Similarity	0.6704	NPC306804
Remote Similarity	0.6704	NPC137627
Remote Similarity	0.6702	NPC477550
Remote Similarity	0.6702	NPC477552
Remote Similarity	0.67	NPC478007
Remote Similarity	0.6687	NPC477557
Remote Similarity	0.6687	NPC246913
Remote Similarity	0.6687	NPC313867
Remote Similarity	0.6687	NPC316008
Remote Similarity	0.6685	NPC40234
Remote Similarity	0.6685	NPC294951
Remote Similarity	0.6684	NPC61332
Remote Similarity	0.6684	NPC240130
Remote Similarity	0.6667	NPC91953
Remote Similarity	0.6667	NPC279871
Remote Similarity	0.6667	NPC314835
Remote Similarity	0.6667	NPC476241
Remote Similarity	0.6667	NPC476260
Remote Similarity	0.6649	NPC477526
Remote Similarity	0.6648	NPC475421
Remote Similarity	0.6647	NPC300443
Remote Similarity	0.6646	NPC287401
Remote Similarity	0.6644	NPC273814
Remote Similarity	0.6644	NPC474584
Remote Similarity	0.6634	NPC478008
Remote Similarity	0.6627	NPC315283
Remote Similarity	0.6627	NPC314388
Remote Similarity	0.6626	NPC6570
Remote Similarity	0.6624	NPC476179
Remote Similarity	0.6624	NPC476125
Remote Similarity	0.6624	NPC4974
Remote Similarity	0.6606	NPC197921
Remote Similarity	0.6601	NPC470546
Remote Similarity	0.6596	NPC163961
Remote Similarity	0.6596	NPC473305
Remote Similarity	0.6588	NPC475168
Remote Similarity	0.6588	NPC7817
Remote Similarity	0.6587	NPC315266
Remote Similarity	0.6584	NPC246079
Remote Similarity	0.6576	NPC473404
Remote Similarity	0.6575	NPC120667
Remote Similarity	0.6575	NPC473402
Remote Similarity	0.6575	NPC278272
Remote Similarity	0.6557	NPC269750
Remote Similarity	0.6557	NPC45037
Remote Similarity	0.6557	NPC194671
Remote Similarity	0.6556	NPC230611
Remote Similarity	0.6552	NPC207675
Remote Similarity	0.6552	NPC212699
Remote Similarity	0.6552	NPC194390
Remote Similarity	0.6552	NPC224610
Remote Similarity	0.6552	NPC88267
Remote Similarity	0.6552	NPC113326
Remote Similarity	0.6543	NPC102959
Remote Similarity	0.6541	NPC470112
Remote Similarity	0.6541	NPC470903
Remote Similarity	0.6541	NPC167763
Remote Similarity	0.6536	NPC254088
Remote Similarity	0.6536	NPC470545
Remote Similarity	0.6522	NPC183722
Remote Similarity	0.6522	NPC255447
Remote Similarity	0.6522	NPC153554
Remote Similarity	0.6519	NPC248670
Remote Similarity	0.6516	NPC302169
Remote Similarity	0.6516	NPC476183
Remote Similarity	0.6514	NPC24617
Remote Similarity	0.6513	NPC197470
Remote Similarity	0.6508	NPC60516
Remote Similarity	0.65	NPC111428
Remote Similarity	0.65	NPC475123

Drug Structure

NPD7749 OpenBabel08211712032D 50 52 0 0 1 0 0 0 0 0999 V2000 12.1244 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 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 0.8660 -1.5000 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 0.0000 -1.0000 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 9.5263 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 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 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 8.6603 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 C 0 0 2 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 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.0000 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 7.7942 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 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 11.2583 -1.5000 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 45 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 22 1 0 0 0 0 11 22 1 0 0 0 0 12 23 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 43 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 45 1 0 0 0 0 21 44 1 0 0 0 0 24 18 1 1 0 0 0 24 27 1 0 0 0 0 24 33 1 0 0 0 0 25 19 1 1 0 0 0 25 29 1 0 0 0 0 25 35 1 0 0 0 0 26 20 1 1 0 0 0 26 30 1 0 0 0 0 26 34 1 0 0 0 0 27 28 1 0 0 0 0 27 37 1 6 0 0 0 28 31 1 6 0 0 0 28 38 1 0 0 0 0 29 34 2 3 0 0 0 29 39 1 0 0 0 0 30 33 2 3 0 0 0 30 40 1 0 0 0 0 31 41 2 0 0 0 0 31 44 1 0 0 0 0 32 35 2 3 0 0 0 32 36 1 0 0 0 0 32 42 1 0 0 0 0 37 46 1 0 0 0 0 38 47 1 0 0 0 0 39 48 1 0 0 0 0 40 49 1 0 0 0 0 42 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000476
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44301651
ChEBI
CAS Number

Drug Properties

Molecular Weight	650.33
ALogP	-1.6255
MLogP	3.55
XLogP	6.583
HDA	12
HBD	5
Rotatable Bonds	25
TPSA	202.3
RO5 Violation	3