NPASS drugs

Drug Information

Drug ID:	NPD8245
Drug Name:
Molecular Formula:	C40H42N2O8
Canonical SMILES:	CCCN(C(=O)[C@@H]1[C@H](C(=O)O)[C@H]([C@H]1C(=O)N(Cc1ccc(cc1)Oc1ccccc1)CCC)C(=O)O)Cc1ccc(cc1)Oc1ccccc1
Standard InCHI:	InChI=1S/C40H42N2O8/c1-3-23-41(25-27-15-19-31(20-16-27)49-29-11-7-5-8-12-29)37(43)33-34(36(40(47)48)35(33)39(45)46)38(44)42(24-4-2)26-28-17-21-32(22-18-28)50-30-13-9-6-10-14-30/h5-22,33-36H,3-4,23-26H2,1-2H3,(H,45,46)(H,47,48)/t33-,34-,35-,36-/m0/s1
Standard InCHIKey:	PNOGMVDDWILAMR-ZYADHFCISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8245

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	179
0.1-0.2	969
0.2-0.3	3476
0.3-0.4	9437
0.4-0.5	3438
0.5-0.6	12023
0.6-0.7	1339
0.7-0.8	29
0.8-0.85	0
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	0.7514	NPC234069
Intermediate Similarity	0.7473	NPC174122
Intermediate Similarity	0.7473	NPC64140
Intermediate Similarity	0.7296	NPC266425
Intermediate Similarity	0.7191	NPC164608
Intermediate Similarity	0.7191	NPC159767
Intermediate Similarity	0.7191	NPC155506
Intermediate Similarity	0.7158	NPC315542
Intermediate Similarity	0.7151	NPC473378
Intermediate Similarity	0.7151	NPC473407
Intermediate Similarity	0.7134	NPC218323
Intermediate Similarity	0.7119	NPC268503
Intermediate Similarity	0.7119	NPC42549
Intermediate Similarity	0.7119	NPC240841
Intermediate Similarity	0.7119	NPC317272
Intermediate Similarity	0.7119	NPC250846
Intermediate Similarity	0.7119	NPC256012
Intermediate Similarity	0.711	NPC247639
Intermediate Similarity	0.711	NPC25084
Intermediate Similarity	0.7095	NPC473402
Intermediate Similarity	0.7079	NPC230611
Intermediate Similarity	0.7065	NPC138083
Intermediate Similarity	0.7065	NPC229234
Intermediate Similarity	0.7044	NPC283079
Intermediate Similarity	0.7033	NPC32064
Intermediate Similarity	0.7022	NPC40234
Intermediate Similarity	0.7006	NPC107938
Intermediate Similarity	0.7006	NPC294516
Intermediate Similarity	0.7	NPC308709
Remote Similarity	0.6994	NPC56635
Remote Similarity	0.698	NPC82056
Remote Similarity	0.6973	NPC235194
Remote Similarity	0.6965	NPC38964
Remote Similarity	0.6952	NPC124626
Remote Similarity	0.6949	NPC254700
Remote Similarity	0.6944	NPC473748
Remote Similarity	0.6919	NPC293347
Remote Similarity	0.6915	NPC283207
Remote Similarity	0.691	NPC328649
Remote Similarity	0.691	NPC475393
Remote Similarity	0.6894	NPC120251
Remote Similarity	0.6893	NPC472923
Remote Similarity	0.689	NPC196708
Remote Similarity	0.6885	NPC475421
Remote Similarity	0.6885	NPC45037
Remote Similarity	0.6872	NPC471651
Remote Similarity	0.6868	NPC475215
Remote Similarity	0.6868	NPC108434
Remote Similarity	0.6857	NPC319320
Remote Similarity	0.6857	NPC287757
Remote Similarity	0.6856	NPC242728
Remote Similarity	0.6856	NPC475654
Remote Similarity	0.6854	NPC61004
Remote Similarity	0.6851	NPC137627
Remote Similarity	0.6851	NPC306804
Remote Similarity	0.6848	NPC106606
Remote Similarity	0.6845	NPC276120
Remote Similarity	0.6842	NPC475597
Remote Similarity	0.6842	NPC473716
Remote Similarity	0.6828	NPC294951
Remote Similarity	0.6824	NPC9373
Remote Similarity	0.6823	NPC149962
Remote Similarity	0.6823	NPC477258
Remote Similarity	0.6813	NPC473354
Remote Similarity	0.6813	NPC279871
Remote Similarity	0.6813	NPC476227
Remote Similarity	0.681	NPC470392
Remote Similarity	0.6802	NPC233702
Remote Similarity	0.68	NPC471649
Remote Similarity	0.6798	NPC135006
Remote Similarity	0.6797	NPC51345
Remote Similarity	0.6791	NPC30779
Remote Similarity	0.6788	NPC144314
Remote Similarity	0.6782	NPC119669
Remote Similarity	0.6778	NPC186617
Remote Similarity	0.6776	NPC50016
Remote Similarity	0.6774	NPC167763
Remote Similarity	0.6774	NPC99723
Remote Similarity	0.6774	NPC470903
Remote Similarity	0.6774	NPC470112
Remote Similarity	0.6774	NPC471526
Remote Similarity	0.6771	NPC471563
Remote Similarity	0.677	NPC172403
Remote Similarity	0.6768	NPC132308
Remote Similarity	0.6765	NPC247298
Remote Similarity	0.676	NPC471396
Remote Similarity	0.6758	NPC273755
Remote Similarity	0.6757	NPC222524
Remote Similarity	0.6753	NPC50548
Remote Similarity	0.6748	NPC257390
Remote Similarity	0.6747	NPC307682
Remote Similarity	0.6744	NPC324081
Remote Similarity	0.674	NPC471568
Remote Similarity	0.674	NPC473693
Remote Similarity	0.674	NPC196091
Remote Similarity	0.6738	NPC286119
Remote Similarity	0.6737	NPC29531
Remote Similarity	0.6736	NPC470646
Remote Similarity	0.6734	NPC79130
Remote Similarity	0.6727	NPC473360
Remote Similarity	0.6722	NPC473502
Remote Similarity	0.672	NPC327005
Remote Similarity	0.672	NPC302245
Remote Similarity	0.672	NPC16357
Remote Similarity	0.672	NPC95426
Remote Similarity	0.6718	NPC123859
Remote Similarity	0.6718	NPC267414
Remote Similarity	0.6703	NPC269750
Remote Similarity	0.6703	NPC194671
Remote Similarity	0.6702	NPC290005
Remote Similarity	0.6702	NPC251735
Remote Similarity	0.6702	NPC285931
Remote Similarity	0.6702	NPC206061
Remote Similarity	0.6702	NPC182052
Remote Similarity	0.6702	NPC328155
Remote Similarity	0.6702	NPC42663
Remote Similarity	0.6702	NPC181796
Remote Similarity	0.6702	NPC311973
Remote Similarity	0.6702	NPC185639
Remote Similarity	0.6702	NPC229373
Remote Similarity	0.6702	NPC49075
Remote Similarity	0.6702	NPC239824
Remote Similarity	0.6702	NPC279228
Remote Similarity	0.6702	NPC290582
Remote Similarity	0.6702	NPC258657
Remote Similarity	0.6702	NPC54654
Remote Similarity	0.6702	NPC8836
Remote Similarity	0.6702	NPC7715
Remote Similarity	0.6702	NPC90998
Remote Similarity	0.6702	NPC104196
Remote Similarity	0.6702	NPC271013
Remote Similarity	0.6702	NPC217748
Remote Similarity	0.6702	NPC223690
Remote Similarity	0.6702	NPC299806
Remote Similarity	0.6702	NPC15414
Remote Similarity	0.6702	NPC222661
Remote Similarity	0.6701	NPC311357
Remote Similarity	0.6688	NPC321133
Remote Similarity	0.6686	NPC245974
Remote Similarity	0.6686	NPC132771
Remote Similarity	0.6685	NPC76682
Remote Similarity	0.6685	NPC115284
Remote Similarity	0.6685	NPC227060
Remote Similarity	0.6685	NPC227683
Remote Similarity	0.6685	NPC10908
Remote Similarity	0.6685	NPC63646
Remote Similarity	0.6685	NPC276890
Remote Similarity	0.6685	NPC317439
Remote Similarity	0.6685	NPC317145
Remote Similarity	0.6685	NPC198498
Remote Similarity	0.6684	NPC116465
Remote Similarity	0.6684	NPC65312
Remote Similarity	0.6684	NPC212237
Remote Similarity	0.6684	NPC471650
Remote Similarity	0.6684	NPC139783
Remote Similarity	0.6683	NPC470846
Remote Similarity	0.6667	NPC293093
Remote Similarity	0.6667	NPC254441
Remote Similarity	0.6667	NPC16188
Remote Similarity	0.6667	NPC153631
Remote Similarity	0.6667	NPC274716
Remote Similarity	0.6667	NPC167116
Remote Similarity	0.6667	NPC473460
Remote Similarity	0.6649	NPC275680
Remote Similarity	0.6649	NPC12424
Remote Similarity	0.6649	NPC22115
Remote Similarity	0.6649	NPC41376
Remote Similarity	0.6649	NPC251580
Remote Similarity	0.6649	NPC129518
Remote Similarity	0.6649	NPC473305
Remote Similarity	0.6649	NPC163961
Remote Similarity	0.6648	NPC46009
Remote Similarity	0.6647	NPC100478
Remote Similarity	0.6647	NPC222039
Remote Similarity	0.6632	NPC471825
Remote Similarity	0.6631	NPC476321
Remote Similarity	0.663	NPC26108
Remote Similarity	0.6628	NPC185838
Remote Similarity	0.6628	NPC189908
Remote Similarity	0.6615	NPC248822
Remote Similarity	0.6615	NPC24228
Remote Similarity	0.6612	NPC89831
Remote Similarity	0.6611	NPC223207
Remote Similarity	0.661	NPC470708
Remote Similarity	0.661	NPC207675
Remote Similarity	0.661	NPC212699
Remote Similarity	0.6609	NPC147390
Remote Similarity	0.6609	NPC476571
Remote Similarity	0.6609	NPC24233
Remote Similarity	0.6609	NPC246587
Remote Similarity	0.6609	NPC428
Remote Similarity	0.6609	NPC135538
Remote Similarity	0.6607	NPC238412
Remote Similarity	0.6606	NPC244866
Remote Similarity	0.6599	NPC471031
Remote Similarity	0.6599	NPC469689
Remote Similarity	0.6597	NPC477259
Remote Similarity	0.6597	NPC169387
Remote Similarity	0.6596	NPC469831
Remote Similarity	0.6596	NPC220961

Drug Structure

NPD8245 OpenBabel08211713002D 52 56 0 0 1 0 0 0 0 0999 V2000 0.9306 -3.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1566 1.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 -2.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7956 1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 -7.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5027 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8296 1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 -6.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 -7.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2438 -0.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0179 -5.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7932 -6.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 -2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 -2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 -2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 -2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 -3.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 -3.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 -1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 -2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 -2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2779 -0.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 -5.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0532 -1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -4.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -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 1 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -1.6730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -0.4483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -1.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 1.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 2.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 2.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 1.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 -1.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 -5.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 3.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 29 2 0 0 0 0 12 29 1 0 0 0 0 13 30 2 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 27 2 0 0 0 0 16 20 2 0 0 0 0 16 27 1 0 0 0 0 17 21 1 0 0 0 0 17 28 2 0 0 0 0 18 22 2 0 0 0 0 18 28 1 0 0 0 0 19 31 2 0 0 0 0 20 31 1 0 0 0 0 21 32 2 0 0 0 0 22 32 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 1 0 0 0 34 36 1 0 0 0 0 34 38 1 6 0 0 0 35 36 1 0 0 0 0 35 39 1 1 0 0 0 36 40 1 6 0 0 0 37 41 1 0 0 0 0 37 43 2 0 0 0 0 38 42 1 0 0 0 0 38 44 2 0 0 0 0 39 45 2 0 0 0 0 39 46 1 0 0 0 0 40 47 2 0 0 0 0 40 48 1 0 0 0 0 46 51 1 0 0 0 0 48 52 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012810
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9810076
ChEBI
CAS Number

Drug Properties

Molecular Weight	678.29
ALogP	-3.0632
MLogP	4.76
XLogP	7.814
HDA	8
HBD	2
Rotatable Bonds	22
TPSA	133.68
RO5 Violation	2