NPASS drugs

Drug Information

Drug ID:	NPD8285
Drug Name:	AN-1006
Molecular Formula:	C41H47NO11
Canonical SMILES:	CCCC(=O)Oc1c(ccc2c1C(=O)c1c(C2=O)cc(c2c1oc(cc2=O)C1(C)OC1C1OC1C)C)C1OC(C)C(C(C1)(C)N(C)C)OC(=O)CCC
Standard InCHI:	InChI=1S/C41H47NO11/c1-10-12-28(44)51-36-22(26-18-40(6,42(8)9)38(21(5)48-26)52-29(45)13-11-2)14-15-23-31(36)34(47)32-24(33(23)46)16-19(3)30-25(43)17-27(50-37(30)32)41(7)39(53-41)35-20(4)49-35/h14-17,20-21,26,35,38-39H,10-13,18H2,1-9H3
Standard InCHIKey:	JBIOZJJHEWKRHG-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8285

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	285
0.1-0.2	1167
0.2-0.3	2740
0.3-0.4	7018
0.4-0.5	6609
0.5-0.6	5671
0.6-0.7	6764
0.7-0.8	632
0.8-0.85	1
0.85-0.9	3
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
High Similarity	0.8995	NPC314596
High Similarity	0.8942	NPC314946
High Similarity	0.873	NPC316164
Intermediate Similarity	0.825	NPC315253
Intermediate Similarity	0.7908	NPC83019
Intermediate Similarity	0.7868	NPC42286
Intermediate Similarity	0.7857	NPC204580
Intermediate Similarity	0.785	NPC314941
Intermediate Similarity	0.7739	NPC313274
Intermediate Similarity	0.7734	NPC315889
Intermediate Similarity	0.7732	NPC469437
Intermediate Similarity	0.772	NPC208069
Intermediate Similarity	0.7713	NPC227683
Intermediate Similarity	0.7656	NPC313582
Intermediate Similarity	0.7583	NPC170101
Intermediate Similarity	0.756	NPC478048
Intermediate Similarity	0.7552	NPC309692
Intermediate Similarity	0.755	NPC316412
Intermediate Similarity	0.755	NPC315351
Intermediate Similarity	0.7538	NPC477860
Intermediate Similarity	0.7538	NPC475161
Intermediate Similarity	0.7527	NPC474660
Intermediate Similarity	0.7527	NPC473466
Intermediate Similarity	0.7526	NPC76647
Intermediate Similarity	0.7524	NPC314914
Intermediate Similarity	0.7524	NPC328856
Intermediate Similarity	0.7524	NPC478046
Intermediate Similarity	0.7524	NPC478047
Intermediate Similarity	0.7524	NPC321226
Intermediate Similarity	0.7524	NPC180210
Intermediate Similarity	0.7513	NPC178281
Intermediate Similarity	0.7513	NPC186800
Intermediate Similarity	0.75	NPC329790
Intermediate Similarity	0.75	NPC108767
Intermediate Similarity	0.7488	NPC316368
Intermediate Similarity	0.7488	NPC284236
Intermediate Similarity	0.7487	NPC477164
Intermediate Similarity	0.7475	NPC109403
Intermediate Similarity	0.7475	NPC261012
Intermediate Similarity	0.7475	NPC314738
Intermediate Similarity	0.7474	NPC289876
Intermediate Similarity	0.7473	NPC164299
Intermediate Similarity	0.7461	NPC85368
Intermediate Similarity	0.7461	NPC472054
Intermediate Similarity	0.7461	NPC203751
Intermediate Similarity	0.7448	NPC313304
Intermediate Similarity	0.7447	NPC472261
Intermediate Similarity	0.7443	NPC316292
Intermediate Similarity	0.7436	NPC207467
Intermediate Similarity	0.7436	NPC476210
Intermediate Similarity	0.7436	NPC476199
Intermediate Similarity	0.7435	NPC302392
Intermediate Similarity	0.7423	NPC470667
Intermediate Similarity	0.7423	NPC70862
Intermediate Similarity	0.7423	NPC68381
Intermediate Similarity	0.7421	NPC475369
Intermediate Similarity	0.7419	NPC478027
Intermediate Similarity	0.7418	NPC474107
Intermediate Similarity	0.7409	NPC473113
Intermediate Similarity	0.7409	NPC183441
Intermediate Similarity	0.7407	NPC101116
Intermediate Similarity	0.7407	NPC278329
Intermediate Similarity	0.7407	NPC212099
Intermediate Similarity	0.7407	NPC146837
Intermediate Similarity	0.7403	NPC471346
Intermediate Similarity	0.74	NPC314672
Intermediate Similarity	0.7398	NPC58538
Intermediate Similarity	0.7396	NPC102810
Intermediate Similarity	0.7385	NPC102053
Intermediate Similarity	0.7385	NPC475246
Intermediate Similarity	0.7385	NPC46958
Intermediate Similarity	0.738	NPC263483
Intermediate Similarity	0.7371	NPC65118
Intermediate Similarity	0.7368	NPC17432
Intermediate Similarity	0.736	NPC197357
Intermediate Similarity	0.736	NPC85316
Intermediate Similarity	0.7358	NPC476196
Intermediate Similarity	0.7354	NPC476197
Intermediate Similarity	0.7344	NPC63470
Intermediate Similarity	0.7344	NPC225419
Intermediate Similarity	0.7339	NPC315914
Intermediate Similarity	0.7337	NPC241847
Intermediate Similarity	0.7337	NPC87583
Intermediate Similarity	0.7333	NPC3718
Intermediate Similarity	0.7333	NPC474345
Intermediate Similarity	0.7333	NPC294149
Intermediate Similarity	0.733	NPC473766
Intermediate Similarity	0.733	NPC473753
Intermediate Similarity	0.7323	NPC313452
Intermediate Similarity	0.732	NPC30432
Intermediate Similarity	0.732	NPC111536
Intermediate Similarity	0.732	NPC5029
Intermediate Similarity	0.732	NPC477836
Intermediate Similarity	0.732	NPC76128
Intermediate Similarity	0.732	NPC271385
Intermediate Similarity	0.7317	NPC131405
Intermediate Similarity	0.7316	NPC475144
Intermediate Similarity	0.7315	NPC252156
Intermediate Similarity	0.7312	NPC474622
Intermediate Similarity	0.7312	NPC474621
Intermediate Similarity	0.731	NPC299149
Intermediate Similarity	0.731	NPC114257
Intermediate Similarity	0.731	NPC153578
Intermediate Similarity	0.731	NPC277710
Intermediate Similarity	0.731	NPC473785
Intermediate Similarity	0.7306	NPC477165
Intermediate Similarity	0.7306	NPC191653
Intermediate Similarity	0.7306	NPC99613
Intermediate Similarity	0.7306	NPC329992
Intermediate Similarity	0.7306	NPC175477
Intermediate Similarity	0.7306	NPC49487
Intermediate Similarity	0.73	NPC105591
Intermediate Similarity	0.7296	NPC66820
Intermediate Similarity	0.7296	NPC176246
Intermediate Similarity	0.7296	NPC92403
Intermediate Similarity	0.7296	NPC324220
Intermediate Similarity	0.7296	NPC475233
Intermediate Similarity	0.7296	NPC170018
Intermediate Similarity	0.7296	NPC76112
Intermediate Similarity	0.7296	NPC312630
Intermediate Similarity	0.7292	NPC30027
Intermediate Similarity	0.7292	NPC272502
Intermediate Similarity	0.7292	NPC125465
Intermediate Similarity	0.7292	NPC477835
Intermediate Similarity	0.7291	NPC70290
Intermediate Similarity	0.7291	NPC14622
Intermediate Similarity	0.7291	NPC124302
Intermediate Similarity	0.7291	NPC215098
Intermediate Similarity	0.7291	NPC46744
Intermediate Similarity	0.7291	NPC73020
Intermediate Similarity	0.7286	NPC224557
Intermediate Similarity	0.7286	NPC292706
Intermediate Similarity	0.7282	NPC476152
Intermediate Similarity	0.7282	NPC199357
Intermediate Similarity	0.7282	NPC476311
Intermediate Similarity	0.7273	NPC18306
Intermediate Similarity	0.7273	NPC265795
Intermediate Similarity	0.7273	NPC315221
Intermediate Similarity	0.7268	NPC282335
Intermediate Similarity	0.7268	NPC298778
Intermediate Similarity	0.7268	NPC478021
Intermediate Similarity	0.7268	NPC218300
Intermediate Similarity	0.7263	NPC316457
Intermediate Similarity	0.7263	NPC165549
Intermediate Similarity	0.7259	NPC477683
Intermediate Similarity	0.7259	NPC477682
Intermediate Similarity	0.7258	NPC24232
Intermediate Similarity	0.7258	NPC40033
Intermediate Similarity	0.7255	NPC470197
Intermediate Similarity	0.7255	NPC470195
Intermediate Similarity	0.7255	NPC470194
Intermediate Similarity	0.7255	NPC470196
Intermediate Similarity	0.7255	NPC470198
Intermediate Similarity	0.7255	NPC282474
Intermediate Similarity	0.7255	NPC314687
Intermediate Similarity	0.7255	NPC470200
Intermediate Similarity	0.7255	NPC470193
Intermediate Similarity	0.7255	NPC316274
Intermediate Similarity	0.7254	NPC218226
Intermediate Similarity	0.7254	NPC234331
Intermediate Similarity	0.7254	NPC129578
Intermediate Similarity	0.7253	NPC49282
Intermediate Similarity	0.7253	NPC171656
Intermediate Similarity	0.7249	NPC326084
Intermediate Similarity	0.7245	NPC307754
Intermediate Similarity	0.7245	NPC63105
Intermediate Similarity	0.7245	NPC146803
Intermediate Similarity	0.7245	NPC223735
Intermediate Similarity	0.724	NPC478022
Intermediate Similarity	0.724	NPC478026
Intermediate Similarity	0.724	NPC478020
Intermediate Similarity	0.7236	NPC473631
Intermediate Similarity	0.7236	NPC475656
Intermediate Similarity	0.7236	NPC473717
Intermediate Similarity	0.7236	NPC475148
Intermediate Similarity	0.7236	NPC475662
Intermediate Similarity	0.7236	NPC478001
Intermediate Similarity	0.7236	NPC293227
Intermediate Similarity	0.7234	NPC470625
Intermediate Similarity	0.7234	NPC313299
Intermediate Similarity	0.7234	NPC146211
Intermediate Similarity	0.7234	NPC474983
Intermediate Similarity	0.7233	NPC328700
Intermediate Similarity	0.7233	NPC119818
Intermediate Similarity	0.7233	NPC202771
Intermediate Similarity	0.7233	NPC2173
Intermediate Similarity	0.7231	NPC158226
Intermediate Similarity	0.7231	NPC472620
Intermediate Similarity	0.7231	NPC294501
Intermediate Similarity	0.7231	NPC475669
Intermediate Similarity	0.7231	NPC315619
Intermediate Similarity	0.7227	NPC316461
Intermediate Similarity	0.7225	NPC216752
Intermediate Similarity	0.7222	NPC84494
Intermediate Similarity	0.7222	NPC72783
Intermediate Similarity	0.7222	NPC245059
Intermediate Similarity	0.722	NPC120671
Intermediate Similarity	0.722	NPC226652
Intermediate Similarity	0.722	NPC314100
Intermediate Similarity	0.722	NPC72788

Drug Structure

NPD8285 OpenBabel08211713002D 53 59 0 0 1 0 0 0 0 0999 V2000 -1.7032 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9223 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8516 -5.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 -1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5159 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3211 -1.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8127 -0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2877 -1.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0707 -2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2191 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1095 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 -5.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -5.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8516 -2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9611 -2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 -0.9833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.6643 -3.4417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.1095 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4064 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8516 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9611 -3.4417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3675 -2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4064 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -5.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 -0.4917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2580 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6643 -2.4583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8516 -0.4917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.8127 -1.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.9833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.3044 -1.1151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 -3.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 -1.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3675 -3.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -6.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -2.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8127 -3.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -2.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 -2.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5159 -1.9667 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 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 27 2 0 0 0 0 18 26 1 0 0 0 0 18 40 1 0 0 0 0 19 30 1 0 0 0 0 20 35 1 0 0 0 0 20 49 1 0 0 0 0 21 38 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 22 36 2 0 0 0 0 23 31 2 0 0 0 0 23 33 1 0 0 0 0 24 32 2 0 0 0 0 24 33 1 0 0 0 0 25 30 1 0 0 0 0 25 43 2 0 0 0 0 26 48 1 0 0 0 0 27 41 1 0 0 0 0 27 50 1 0 0 0 0 28 44 2 0 0 0 0 28 51 1 0 0 0 0 29 45 2 0 0 0 0 29 52 1 0 0 0 0 30 37 2 0 0 0 0 31 34 1 0 0 0 0 31 36 1 0 0 0 0 32 34 1 0 0 0 0 32 37 1 0 0 0 0 33 46 2 0 0 0 0 34 47 2 0 0 0 0 35 39 1 0 0 0 0 35 49 1 0 0 0 0 36 51 1 0 0 0 0 37 50 1 0 0 0 0 38 40 1 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 42 1 0 0 0 0 41 53 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016146
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	729.31
ALogP	-0.8547
MLogP	4.65
XLogP	4.659
HDA	10
HBD	0
Rotatable Bonds	21
TPSA	150.57
RO5 Violation	1