NPASS drugs

Drug Information

Drug ID:	NPD8643
Drug Name:	BILD-1357
Molecular Formula:	C51H76N6O8
Canonical SMILES:	CC[C@H](C(C)(C)C)N=C([C@H](C1(CCCC1)C(=O)O)N=C([C@@H](N=C([C@H](C(C)(C)C)N=C([C@@H](N(C(=O)C(Cc1ccccc1)Cc1ccccc1)C)C(C)C)O)O)CC(=O)N1CCCC1)O)O
Standard InCHI:	InChI=1S/C51H76N6O8/c1-11-38(49(4,5)6)53-46(62)42(51(48(64)65)26-18-19-27-51)55-43(59)37(32-39(58)57-28-20-21-29-57)52-45(61)41(50(7,8)9)54-44(60)40(33(2)3)56(10)47(63)36(30-34-22-14-12-15-23-34)31-35-24-16-13-17-25-35/h12-17,22-25,33,36-38,40-42H,11,18-21,26-32H2,1-10H3,(H,52,61)(H,53,62)(H,54,60)(H,55,59)(H,64,65)/t37-,38+,40-,41+,42+/m0/s1
Standard InCHIKey:	QRACUPFHILQVKO-ZEIRWQBWSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8643

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	106
0.1-0.2	638
0.2-0.3	1786
0.3-0.4	8899
0.4-0.5	16153
0.5-0.6	2705
0.6-0.7	431
0.7-0.8	160
0.8-0.85	12
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	0.8357	NPC161069
Intermediate Similarity	0.8235	NPC255447
Intermediate Similarity	0.8222	NPC473322
Intermediate Similarity	0.8154	NPC470546
Intermediate Similarity	0.8125	NPC138775
Intermediate Similarity	0.8112	NPC209509
Intermediate Similarity	0.8077	NPC470545
Intermediate Similarity	0.803	NPC200964
Intermediate Similarity	0.8029	NPC200589
Intermediate Similarity	0.8028	NPC263493
Intermediate Similarity	0.8028	NPC269398
Intermediate Similarity	0.8	NPC470544
Intermediate Similarity	0.7986	NPC5620
Intermediate Similarity	0.7917	NPC476978
Intermediate Similarity	0.7887	NPC132636
Intermediate Similarity	0.7868	NPC47667
Intermediate Similarity	0.7862	NPC322878
Intermediate Similarity	0.7852	NPC122590
Intermediate Similarity	0.7846	NPC33742
Intermediate Similarity	0.7832	NPC476259
Intermediate Similarity	0.7826	NPC111428
Intermediate Similarity	0.7817	NPC471264
Intermediate Similarity	0.7817	NPC471265
Intermediate Similarity	0.777	NPC129666
Intermediate Similarity	0.7769	NPC276949
Intermediate Similarity	0.7769	NPC35850
Intermediate Similarity	0.7762	NPC92784
Intermediate Similarity	0.7762	NPC98424
Intermediate Similarity	0.7762	NPC476133
Intermediate Similarity	0.7762	NPC178662
Intermediate Similarity	0.7762	NPC470884
Intermediate Similarity	0.7737	NPC101719
Intermediate Similarity	0.7724	NPC139326
Intermediate Similarity	0.7724	NPC176226
Intermediate Similarity	0.7724	NPC197682
Intermediate Similarity	0.7721	NPC6975
Intermediate Similarity	0.7714	NPC130309
Intermediate Similarity	0.7703	NPC105717
Intermediate Similarity	0.7703	NPC240848
Intermediate Similarity	0.7692	NPC127741
Intermediate Similarity	0.7687	NPC262077
Intermediate Similarity	0.7667	NPC162104
Intermediate Similarity	0.7664	NPC222466
Intermediate Similarity	0.7655	NPC168113
Intermediate Similarity	0.7651	NPC2501
Intermediate Similarity	0.7635	NPC225648
Intermediate Similarity	0.7635	NPC145113
Intermediate Similarity	0.7635	NPC329761
Intermediate Similarity	0.7632	NPC469903
Intermediate Similarity	0.7619	NPC313867
Intermediate Similarity	0.7619	NPC316008
Intermediate Similarity	0.7606	NPC287401
Intermediate Similarity	0.7574	NPC71684
Intermediate Similarity	0.7574	NPC202521
Intermediate Similarity	0.7568	NPC314358
Intermediate Similarity	0.7551	NPC52748
Intermediate Similarity	0.7551	NPC314388
Intermediate Similarity	0.7551	NPC315283
Intermediate Similarity	0.7532	NPC297145
Intermediate Similarity	0.7532	NPC197743
Intermediate Similarity	0.7518	NPC300315
Intermediate Similarity	0.75	NPC476990
Intermediate Similarity	0.75	NPC286551
Intermediate Similarity	0.75	NPC478014
Intermediate Similarity	0.75	NPC478015
Intermediate Similarity	0.75	NPC478016
Intermediate Similarity	0.7468	NPC61004
Intermediate Similarity	0.7466	NPC239762
Intermediate Similarity	0.7466	NPC163392
Intermediate Similarity	0.7464	NPC46427
Intermediate Similarity	0.7463	NPC315276
Intermediate Similarity	0.7463	NPC14672
Intermediate Similarity	0.7463	NPC239357
Intermediate Similarity	0.7463	NPC285926
Intermediate Similarity	0.7448	NPC43755
Intermediate Similarity	0.7436	NPC469902
Intermediate Similarity	0.7429	NPC477937
Intermediate Similarity	0.7424	NPC474584
Intermediate Similarity	0.7407	NPC477462
Intermediate Similarity	0.74	NPC16188
Intermediate Similarity	0.7391	NPC252878
Intermediate Similarity	0.7386	NPC202198
Intermediate Similarity	0.7383	NPC315266
Intermediate Similarity	0.7376	NPC319766
Intermediate Similarity	0.7353	NPC310467
Intermediate Similarity	0.7351	NPC471820
Intermediate Similarity	0.7351	NPC471821
Intermediate Similarity	0.7348	NPC329011
Intermediate Similarity	0.7338	NPC175726
Intermediate Similarity	0.7338	NPC474082
Intermediate Similarity	0.732	NPC233702
Intermediate Similarity	0.7317	NPC473001
Intermediate Similarity	0.731	NPC248283
Intermediate Similarity	0.7279	NPC169328
Intermediate Similarity	0.7278	NPC241794
Intermediate Similarity	0.7273	NPC319579
Intermediate Similarity	0.7259	NPC197470
Intermediate Similarity	0.7254	NPC71933
Intermediate Similarity	0.7254	NPC89923
Intermediate Similarity	0.7254	NPC105114
Intermediate Similarity	0.7254	NPC239990
Intermediate Similarity	0.7254	NPC152850
Intermediate Similarity	0.7248	NPC77905
Intermediate Similarity	0.723	NPC46098
Intermediate Similarity	0.723	NPC307357
Intermediate Similarity	0.723	NPC268841
Intermediate Similarity	0.7211	NPC68865
Intermediate Similarity	0.7208	NPC300443
Intermediate Similarity	0.7197	NPC324850
Intermediate Similarity	0.7195	NPC318930
Intermediate Similarity	0.7195	NPC326407
Intermediate Similarity	0.7195	NPC317362
Intermediate Similarity	0.7195	NPC317725
Intermediate Similarity	0.7192	NPC141050
Intermediate Similarity	0.7188	NPC63931
Intermediate Similarity	0.7183	NPC136453
Intermediate Similarity	0.7181	NPC469426
Intermediate Similarity	0.7181	NPC469427
Intermediate Similarity	0.7172	NPC246079
Intermediate Similarity	0.7171	NPC135121
Intermediate Similarity	0.7163	NPC22746
Intermediate Similarity	0.7161	NPC56685
Intermediate Similarity	0.716	NPC469904
Intermediate Similarity	0.7152	NPC469900
Intermediate Similarity	0.7122	NPC45777
Intermediate Similarity	0.7122	NPC477061
Intermediate Similarity	0.7115	NPC473002
Intermediate Similarity	0.7107	NPC473003
Intermediate Similarity	0.7107	NPC469901
Intermediate Similarity	0.7103	NPC157311
Intermediate Similarity	0.7099	NPC328649
Intermediate Similarity	0.7099	NPC45033
Intermediate Similarity	0.7092	NPC35996
Intermediate Similarity	0.7091	NPC26108
Intermediate Similarity	0.7067	NPC476989
Intermediate Similarity	0.7059	NPC311658
Intermediate Similarity	0.7055	NPC8761
Intermediate Similarity	0.7055	NPC44805
Intermediate Similarity	0.7055	NPC246913
Intermediate Similarity	0.7047	NPC89489
Intermediate Similarity	0.7039	NPC201244
Intermediate Similarity	0.7039	NPC477217
Intermediate Similarity	0.7034	NPC69496
Intermediate Similarity	0.7032	NPC7817
Intermediate Similarity	0.7032	NPC475168
Intermediate Similarity	0.7032	NPC473491
Intermediate Similarity	0.7031	NPC12730
Intermediate Similarity	0.703	NPC137627
Intermediate Similarity	0.7027	NPC293377
Intermediate Similarity	0.7027	NPC476102
Intermediate Similarity	0.7027	NPC474855
Intermediate Similarity	0.7027	NPC49577
Intermediate Similarity	0.7027	NPC9687
Intermediate Similarity	0.7027	NPC76785
Intermediate Similarity	0.7027	NPC260045
Intermediate Similarity	0.7027	NPC474787
Intermediate Similarity	0.7027	NPC475598
Intermediate Similarity	0.7027	NPC475318
Intermediate Similarity	0.7027	NPC90194
Intermediate Similarity	0.7027	NPC79465
Intermediate Similarity	0.7027	NPC151706
Intermediate Similarity	0.7027	NPC474811
Intermediate Similarity	0.7027	NPC273907
Intermediate Similarity	0.7027	NPC118099
Intermediate Similarity	0.7019	NPC471052
Intermediate Similarity	0.7019	NPC471053
Intermediate Similarity	0.7019	NPC471051
Intermediate Similarity	0.7012	NPC40234
Intermediate Similarity	0.7008	NPC475439
Intermediate Similarity	0.7008	NPC473501
Intermediate Similarity	0.7	NPC469243
Intermediate Similarity	0.7	NPC475544
Remote Similarity	0.6993	NPC474847
Remote Similarity	0.6988	NPC471165
Remote Similarity	0.6978	NPC237420
Remote Similarity	0.697	NPC327481
Remote Similarity	0.6951	NPC473000
Remote Similarity	0.6943	NPC473341
Remote Similarity	0.6937	NPC24617
Remote Similarity	0.6929	NPC25565
Remote Similarity	0.6908	NPC468984
Remote Similarity	0.6901	NPC291027
Remote Similarity	0.6901	NPC84281
Remote Similarity	0.6901	NPC213126
Remote Similarity	0.6901	NPC169485
Remote Similarity	0.6901	NPC317474
Remote Similarity	0.6899	NPC470902
Remote Similarity	0.6894	NPC114806
Remote Similarity	0.6894	NPC471527
Remote Similarity	0.6892	NPC245836
Remote Similarity	0.6892	NPC233910
Remote Similarity	0.689	NPC141957
Remote Similarity	0.6886	NPC476227
Remote Similarity	0.6884	NPC473573
Remote Similarity	0.6883	NPC314114
Remote Similarity	0.6879	NPC190663
Remote Similarity	0.6871	NPC189116
Remote Similarity	0.6871	NPC223207
Remote Similarity	0.687	NPC164859
Remote Similarity	0.6867	NPC89831

Drug Structure

NPD8643 OpenBabel08211713042D 70 73 0 0 1 0 0 0 0 0999 V2000 1.7086 6.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 5.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 5.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 6.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7222 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 1.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -1.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 5.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5432 -1.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 -6.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5432 -2.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6889 -1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 -5.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -5.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9353 2.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9353 1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6889 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8346 -1.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 -4.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -4.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9971 2.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9971 1.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8346 -2.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 -4.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 -2.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 2.4662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5630 5.4257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 -0.4932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5630 1.4797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7086 2.9595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 2.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 2.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 3.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 -1.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 5.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 1.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 2.9595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 4.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 0.9865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 2.4662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 -1.4797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 1.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 -0.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 2.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 4.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 -1.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 1.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 0.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 4.4392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 -1.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 2.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 5.4257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 49 1 0 0 0 0 5 49 1 0 0 0 0 6 49 1 0 0 0 0 7 50 1 0 0 0 0 8 50 1 0 0 0 0 9 50 1 0 0 0 0 10 56 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 34 2 0 0 0 0 23 34 1 0 0 0 0 24 35 2 0 0 0 0 25 35 1 0 0 0 0 26 51 1 0 0 0 0 27 51 1 0 0 0 0 28 57 1 0 0 0 0 29 57 1 0 0 0 0 30 34 1 0 0 0 0 30 36 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 32 39 1 0 0 0 0 36 47 1 0 0 0 0 37 32 1 6 0 0 0 37 43 1 0 0 0 0 37 52 1 0 0 0 0 38 11 1 6 0 0 0 38 49 1 0 0 0 0 38 53 1 0 0 0 0 39 57 1 0 0 0 0 39 58 2 0 0 0 0 40 33 1 1 0 0 0 40 44 1 0 0 0 0 40 56 1 0 0 0 0 41 45 1 6 0 0 0 41 50 1 0 0 0 0 41 54 1 0 0 0 0 42 46 1 6 0 0 0 42 51 1 0 0 0 0 42 55 1 0 0 0 0 43 55 2 3 0 0 0 43 59 1 0 0 0 0 44 54 2 3 0 0 0 44 60 1 0 0 0 0 45 52 2 3 0 0 0 45 61 1 0 0 0 0 46 53 2 3 0 0 0 46 62 1 0 0 0 0 47 56 1 0 0 0 0 47 63 2 0 0 0 0 48 51 1 0 0 0 0 48 64 2 0 0 0 0 48 65 1 0 0 0 0 59 66 1 0 0 0 0 60 67 1 0 0 0 0 61 68 1 0 0 0 0 62 69 1 0 0 0 0 65 70 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011426
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	900.57
ALogP	0.0829
MLogP	5.53
XLogP	11.126
HDA	14
HBD	5
Rotatable Bonds	39
TPSA	208.28
RO5 Violation	3